Compound Information

General Information of the Compound

Compound ID

CP0042927

Compound Name

7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one

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Synonyms

Abilify

129722-12-9

7-(4-(4-(2,3-DICHLOROPHENYL)PIPERAZIN-1-YL)BUTOXY)-3,4-DIHYDROQUINOLIN-2(1H)-ONE

7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2(1H)-quinolinone

7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydrocarbostyril

7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butyloxy)-3,4-dihydro-2(1H)-quinolinone

7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one

7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one

ALKS-9070

ALKS9070/ALKS9072

Abilify

Abilify (TN)

Abilify Discmelt

Abilitat

Aripiprazol

Aripiprazole

Aripiprazole (JAN/USAN/INN)

Aripiprazole [USAN]

Aripiprazole/escitalopram fixed-dose combination

Aripiprazolum

Aripirazole

Arpizol

Asprito

BMS-337039

Bristol-Myers Squibb brand of aripiprazole

C23H27Cl2N3O2

CHEBI:31236

CHEMBL1112

Discmelt

Discmelt (TN)

HSDB 7320

KS-1030

OPC 14597

OPC 31

OPC-14597

OPC-31

Opc 14597

Otsuka brand of aripiprazole

Pripiprazole

S06-0010

UNII-82VFR53I78

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Structure

Formula

C23H27Cl2N3O2

Molecular Weight

448.394

Canonical SMILES

Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl

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InChI

InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

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InChIKey

CEUORZQYGODEFX-UHFFFAOYSA-N

CAS

24-29-3

129722-12-9

Physicochemical Property

logP	4.8593
Rotatable Bonds	7
Heavy Atom Count	30
Polar Areas	44.81
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Complexity	30

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID

CID: 60795

SID: 15103350

ChEMBL ID

CHEMBL1112

DrugBank ID

DB01238

Map of Molecular Bioactivity Related to the Compound

Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity

Table of Molecular Bioactivities Related to the Compound

Protein ID: PT00819, 5-hydroxytryptamine receptor 1A

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 1.7 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	2
1	Ki = 5.6 nM Bioactivity Info	TI LI LO TS
2	Ki = 30 nM Bioactivity Info	TI LI LO TS
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	2
1	Ki = 7 nM Bioactivity Info	TI LI LO TS
2	Ki = 10.3 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 7.943 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	EC50 = 285 nM
2	Ki = 5.6 nM
3	Ki = 10 nM
4	Ki = 18 nM
5	Ki = 19.8 nM

Protein ID: PT00825, 5-hydroxytryptamine receptor 2A

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	2
1	Ki = 3.6 nM Bioactivity Info	TI LI LO TS
2	Ki = 3.7 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	2
1	Ki = 4 nM Bioactivity Info	TI LI LO TS
2	Ki = 21 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 15.85 nM Bioactivity Info	TI LI LO TS
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	2
1	Ki = 28 nM Bioactivity Info	TI LI LO TS
2	Ki = 63 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 2790 nM
2	Ki = 0.8 nM
3	Ki = 4 nM
4	Ki = 8.7 nM
5	Ki = 9 nM
6	Ki = 9.6 nM
7	Ki = 10 nM
8	Ki = 12.1 nM
9	Ki = 40 nM

Protein ID: PT01019, 5-hydroxytryptamine receptor 2B

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 1.259 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 1.4 nM
2	Ki = 5.6 nM

Protein ID: PT00939, 5-hydroxytryptamine receptor 2C

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000027	tsA201 Cell Line Info	Homo sapiens (Human)	1
1	Ki = 22 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 50.12 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 1380 nM
2	Ki = 18.2 nM
3	Ki = 22 nM
4	Ki = 130 nM
5	Ki = 180 nM
6	Ki = 250 nM
7	Ki = 1000 nM

Protein ID: PT01354, 5-hydroxytryptamine receptor 6

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	3
1	Ki = 89 nM Bioactivity Info	TI LI LO TS
2	Ki = 90 nM Bioactivity Info	TI LI LO TS
3	Ki = 199.53 nM Bioactivity Info	TI LI LO TS
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	1
1	Ki = 574 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 318 nM
2	Ki > 1000 nM

Protein ID: PT00941, 5-hydroxytryptamine receptor 7

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	3
1	Ki = 10 nM Bioactivity Info	TI LI LO TS
2	Ki = 26 nM Bioactivity Info	TI LI LO TS
3	Ki = 44 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 63.1 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 10.3 nM
2	Ki = 14 nM
3	Ki = 100 nM

Protein ID: PT01195, D(1A) dopamine receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	Ki = 310 nM Bioactivity Info	TI LI LO TS
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	1
1	Ki = 310 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 895 nM
2	Ki = 1000 nM

Protein ID: PT01169, D(1B) dopamine receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	1
1	Ki = 1600 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 1051 nM
2	Ki > 1000 nM

Protein ID: PT01005, D(2) dopamine receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000025	HEK-293T Cell Line Info	Homo sapiens (Human)	4
1	EC50 = 1 nM Bioactivity Info	TI LI LO TS
2	EC50 = 130 nM Bioactivity Info	TI LI LO TS
3	EC50 = 740 nM Bioactivity Info	TI LI LO TS
4	EC50 = 1100 nM Bioactivity Info	TI LI LO TS
CL000883	HTLA Cell Line Info	Homo sapiens (Human)	1
1	EC50 = 4 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	17
1	EC50 = 4.8 nM Bioactivity Info	TI LI LO TS
2	EC50 = 8.7 nM Bioactivity Info	TI LI LO TS
3	EC50 = 14.9 nM Bioactivity Info	TI LI LO TS
4	EC50 = 17.5 nM Bioactivity Info	TI LI LO TS
5	EC50 = 19.4 nM Bioactivity Info	TI LI LO TS
6	EC50 = 38.9 nM Bioactivity Info	TI LI LO TS
7	EC50 = 158.49 nM Bioactivity Info	TI LI LO TS
8	EC50 > 5000 nM Bioactivity Info	TI LI LO TS
9	Ki = 0.3 nM Bioactivity Info	TI LI LO TS
10	Ki = 0.34 nM Bioactivity Info	TI LI LO TS
11	Ki = 0.343 nM Bioactivity Info	TI LI LO TS
12	Ki = 0.48 nM Bioactivity Info	TI LI LO TS
13	Ki = 0.8 nM Bioactivity Info	TI LI LO TS
14	Ki = 2.6 nM Bioactivity Info	TI LI LO TS
15	Ki = 2.8 nM Bioactivity Info	TI LI LO TS
16	Ki = 3.1 nM Bioactivity Info	TI LI LO TS
17	Ki = 4.5 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	12
1	IC50 = 7.6 nM Bioactivity Info	TI LI LO TS
2	Ki = 0.2 nM Bioactivity Info	TI LI LO TS
3	Ki = 0.38 nM Bioactivity Info	TI LI LO TS
4	Ki = 0.45 nM Bioactivity Info	TI LI LO TS
5	Ki = 0.48 nM Bioactivity Info	TI LI LO TS
6	Ki = 0.52 nM Bioactivity Info	TI LI LO TS
7	Ki = 0.53 nM Bioactivity Info	TI LI LO TS
8	Ki = 0.54 nM Bioactivity Info	TI LI LO TS
9	Ki = 1.8 nM Bioactivity Info	TI LI LO TS
10	Ki = 3.9 nM Bioactivity Info	TI LI LO TS
11	Ki = 4 nM Bioactivity Info	TI LI LO TS
12	Ki = 5.012 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	EC50 = 4 nM
2	IC50 = 17.2 nM
3	Ki = 0.8 nM
4	Ki < 1 nM
5	Ki = 1.6 nM
6	Ki = 1.82 nM
7	Ki = 3.3 nM
8	Ki = 8 nM
9	Ki = 9.7 nM

Protein ID: PT00943, D(3) dopamine receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	4
1	Ki = 1 nM Bioactivity Info	TI LI LO TS
2	Ki = 3.57 nM Bioactivity Info	TI LI LO TS
3	Ki = 6.8 nM Bioactivity Info	TI LI LO TS
4	Ki = 9.7 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	5
1	Ki = 2.3 nM Bioactivity Info	TI LI LO TS
2	Ki = 2.9 nM Bioactivity Info	TI LI LO TS
3	Ki = 3 nM Bioactivity Info	TI LI LO TS
4	Ki = 3.981 nM Bioactivity Info	TI LI LO TS
5	Ki = 4.467 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	Ki = 3.3 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 3.3 nM
2	Ki = 9.7 nM
3	Ki = 10 nM
4	Ki = 10.8 nM
5	Ki = 19 nM

Protein ID: PT01161, D(4) dopamine receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	2
1	Ki = 57.1 nM Bioactivity Info	TI LI LO TS
2	Ki = 168 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	4
1	Ki = 57.54 nM Bioactivity Info	TI LI LO TS
2	Ki = 63 nM Bioactivity Info	TI LI LO TS
3	Ki = 81 nM Bioactivity Info	TI LI LO TS
4	Ki = 100 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 251 nM
2	Ki = 510 nM
3	Ki = 1000 nM

Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	Ki = 1020 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 630.96 nM
2	IC50 = 896.5 nM
3	IC50 = 3860 nM
4	IC50 < 1000 nM
5	Ki = 598 nM

Protein ID: PT00871, Sodium-dependent serotonin transporter

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	Ki = 31.62 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 98 nM
2	Ki = 240 nM
3	Ki = 1080 nM

Clinical Information about the Compound

Drug 1 ( Aripiprazole )

Drug Name	Aripiprazole
Company	Bristol-Myers Squibb; Otsuka Pharmaceutical Co., Ltd
Indication	Erythropoietic porphyrias Approved Schizophrenia Phase 3 Major depressive disorder Phase 3 Bipolar disorder Application submitted
Target(s)	Dopamine D2 receptor (D2R) Target Info Agonist

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han