Compound Information

General Information of the Compound

Compound ID

CP0045063

Compound Name

2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

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Synonyms

2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepine

2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine

2-methyl-4-(4-methyl-1-piperazinyl)-10 H-thieno[2,3-b ] [1,5]benzodiazepine

2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[2,3-b][1,5]benzodiazepine

2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine

ALKS-7921

Eli Lilly brand of olanzapine

KS-1090

LY 170053

LY-170052

LY-170053

Lanzac

Lilly brand of olanzapine

Midax

Olansek

Olanzapina

Olanzapine

Olanzapine (JAN/USAN/INN)

Olanzapine (OLA)

Olanzapine [USAN:INN]

Olanzapinum

Olzapin (TN)

Rexapin (TN)

Symbyax

Zalasta

Zalasta (TN)

Zolafren (TN)

Zydis

Zydis (TN)

Zyprexa

Zyprexa (TN)

Zyprexa Intramuscular

Zyprexa Velotab

Zyprexa Zydis

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Structure

Formula

C17H20N4S

Molecular Weight

312.442

Canonical SMILES

CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12

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InChI

InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3

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InChIKey

KVWDHTXUZHCGIO-UHFFFAOYSA-N

CAS

132539-06-1

Physicochemical Property

logP	3.43922
Rotatable Bonds	0
Heavy Atom Count	22
Polar Areas	30.87
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Complexity	22

"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: 135398745

SID: 14923451

ChEMBL ID

CHEMBL715

DrugBank ID

DB00334

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
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	Ki = 3442 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Kd = 1258.93 nM
2	Ki = 610 nM
3	Ki = 2100 nM
4	Ki = 2720 nM
5	Ki = 7100 nM
6	Ki > 1000 nM

Protein ID: PT00825, 5-hydroxytryptamine receptor 2A

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000234	AU-BEK Cell Line Info	Bos taurus (Bovine)	2
1	IC50 = 9 nM Bioactivity Info	TI LI LO TS
2	Ki = 4 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	3
1	IC50 = 100 nM Bioactivity Info	TI LI LO TS
2	Ki = 4.6 nM Bioactivity Info	TI LI LO TS
3	Ki = 6.2 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 1.585 nM Bioactivity Info	TI LI LO TS
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	3
1	Ki = 1.905 nM Bioactivity Info	TI LI LO TS
2	Ki = 4 nM Bioactivity Info	TI LI LO TS
3	Ki = 5.6 nM Bioactivity Info	TI LI LO TS
CL000065	HEK293-EBNA Cell Line Info	Homo sapiens (Human)	1
1	Ki = 2.5 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 0.42 nM
2	Ki = 1.9 nM
3	Ki = 2.3 nM
4	Ki = 2.5 nM
5	Ki = 3.3 nM
6	Ki = 4 nM
7	Ki = 6.2 nM
8	Ki = 100 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 = 6.31 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00939, 5-hydroxytryptamine receptor 2C

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 = 5.012 nM Bioactivity Info	TI LI LO TS
CL000065	HEK293-EBNA Cell Line Info	Homo sapiens (Human)	1
1	Ki = 7.1 nM Bioactivity Info	TI LI LO TS
CL000027	tsA201 Cell Line Info	Homo sapiens (Human)	1
1	Ki = 14 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 2.8 nM
2	Ki = 4.1 nM
3	Ki = 7.1 nM
4	Ki = 10 nM
5	Ki = 14 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)	5
1	Ki = 5 nM Bioactivity Info	TI LI LO TS
2	Ki = 7 nM Bioactivity Info	TI LI LO TS
3	Ki = 7.943 nM Bioactivity Info	TI LI LO TS
4	Ki = 8.8 nM Bioactivity Info	TI LI LO TS
5	Ki = 10.7 nM Bioactivity Info	TI LI LO TS
CL000017	HeLa Cell Line Info	Homo sapiens (Human)	1
1	Ki = 6 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 10 nM
2	Ki = 10.7 nM
3	Ki < 50 nM

Protein ID: PT00941, 5-hydroxytryptamine receptor 7

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 = 79.43 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	2
1	Ki = 185 nM Bioactivity Info	TI LI LO TS
2	Ki = 206 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 365 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
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	5
1	Ki = 4 nM Bioactivity Info	TI LI LO TS
2	Ki = 6.1 nM Bioactivity Info	TI LI LO TS
3	Ki = 7 nM Bioactivity Info	TI LI LO TS
4	Ki = 9 nM Bioactivity Info	TI LI LO TS
5	Ki = 32 nM Bioactivity Info	TI LI LO TS
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 16.98 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 19.95 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 10 nM
2	Ki = 2.1 nM
3	Ki = 11 nM
4	Ki = 17 nM
5	Ki = 20 nM
6	Ki = 31 nM
7	Ki = 58 nM
8	Ki = 78 nM
9	Ki = 100 nM

Protein ID: PT00957, D(2) dopamine receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000053	COS-7 Cell Line Info	Chlorocebus aethiops (Green monkey)	2
1	Ki = 12.6 nM Bioactivity Info	TI LI LO TS
2	Ki = 15.3 nM Bioactivity Info	TI LI LO TS
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	Ki = 31 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 20 nM
2	Ki = 39 nM
3	Ki = 63.1 nM
4	Ki = 69 nM

Protein ID: PT00943, D(3) dopamine receptor

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 = 19.95 nM Bioactivity Info	TI LI LO TS
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	Ki = 39 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 39 nM
2	Ki = 43 nM
3	Ki = 45 nM
4	Ki = 49 nM
5	Ki = 54 nM
6	Ki = 100 nM

Protein ID: PT01366, D(3) dopamine receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	2
1	Ki = 39 nM Bioactivity Info	TI LI LO TS
2	Ki = 76 nM Bioactivity Info	TI LI LO TS
CL000053	COS-7 Cell Line Info	Chlorocebus aethiops (Green monkey)	2
1	Ki = 40.6 nM Bioactivity Info	TI LI LO TS
2	Ki = 46.6 nM Bioactivity Info	TI LI LO TS

Protein ID: PT01161, D(4) dopamine receptor

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	3
1	IC50 = 173 nM Bioactivity Info	TI LI LO TS
2	Ki = 19.95 nM Bioactivity Info	TI LI LO TS
3	Ki = 29 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 19 nM
2	Ki = 28 nM
3	Ki = 50 nM
4	Ki = 100 nM

Protein ID: PT06109, Geminin

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000015	SW480 Cell Line Info	Homo sapiens (Human)	1
1	Potency ~ 501.2 nM Bioactivity Info	TI LI LO TS

Protein ID: PT01310, Muscarinic acetylcholine receptor M1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	2
1	EC50 > 100000 nM Bioactivity Info	TI LI LO TS
2	Ki = 10 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Ki = 2.1 nM
2	Ki = 4.7 nM
3	Ki = 100 nM

Protein ID: PT01156, Muscarinic acetylcholine receptor M4

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 = 12.59 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	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
CL000011	CHO Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	IC50 = 181.97 nM Bioactivity Info	TI LI LO TS
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	Ki = 36000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 181 nM
2	IC50 = 181.97 nM
3	IC50 = 231.3 nM

Clinical Information about the Compound

Drug 1 ( Olanzapine )

Drug Name	Olanzapine
Company	Eli Lilly
Indication	Schizophrenia Approved
Target(s)	Dopamine D2 receptor (D2R) Target Info Agonist

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About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han