Compound Information

General Information of the Compound

Compound ID

CP0001598

Compound Name

1,2,3,4-tetrahydro-9-acridinamine

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Synonyms

1,2,3,4-TETRAHYDRO-9-ACRIDINAMINE

1,2,3,4-TETRAHYDRO-9-ACRIDINAMINE (SEE ALSO 1684-40-8)

1,2,3,4-Tetrahydro-9-acridineamine

1,2,3,4-Tetrahydro-acridin-9-ylamine

1,2,3,4-Tetrahydroaminoacridine

1,2,3,4-tetrahydroacridin-9-amine

5-Amino-6,7,8,9-tetrahydroacridine (European)

9-AMINOTETRAHYDROACRIDINE

9-Acridinamine, 1,2,3,4-tetrahydro-(9CI)

9-Amino-1,2,3,4-Tetrahydroacridine Hydrate Hydrochloride Hydrate

9-amino-1,2,3,4-tetrahydroacridine

BBL001044

CS 12602

Cognex

Cognex (TN)

Romotal

Tacrina

Tacrina [INN-Spanish]

Tacrinal

Tacrinal (TN)

Tacrine

Tacrine (INN)

Tacrine [INN:BAN]

Tacrine hydrochloride

Tacrinum

Tacrinum [INN-Latin]

Tenakrin

Tetrahydroaminacrine

Tetrahydroaminoacridine

Tetrahydroaminocrin

Tetrahydroaminocrine

Tha

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Structure

Formula

C13H14N2

Molecular Weight

198.269

Canonical SMILES

Nc1c2CCCCc2nc2ccccc12

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InChI

InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)

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InChIKey

YLJREFDVOIBQDA-UHFFFAOYSA-N

CAS

90-45-9

Physicochemical Property

logP	2.6958
Rotatable Bonds	0
Heavy Atom Count	15
Polar Areas	38.91
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Complexity	15

"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: 1935

SID: 15120928

ChEMBL ID

CHEMBL95

DrugBank ID

DB00382

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: PT00820, Acetylcholinesterase

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	8
1	IC50 = 130 nM Bioactivity Info	TI LI LO TS
2	IC50 = 150 nM Bioactivity Info	TI LI LO TS
3	IC50 = 190 nM Bioactivity Info	TI LI LO TS
4	IC50 = 251.19 nM Bioactivity Info	TI LI LO TS
5	IC50 = 320 nM Bioactivity Info	TI LI LO TS
6	IC50 = 330 nM Bioactivity Info	TI LI LO TS
7	IC50 = 374 nM Bioactivity Info	TI LI LO TS
8	IC50 = 412 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 3.16 nM
2	IC50 = 7.53 nM
3	IC50 = 12.59 nM
4	IC50 = 30 nM
5	IC50 = 32 nM
6	IC50 = 33.5 nM
7	IC50 = 33.88 nM
8	IC50 = 45.1 nM
9	IC50 = 47 nM
10	IC50 = 50 nM
11	IC50 = 52 nM
12	IC50 = 55 nM
13	IC50 = 75 nM
14	IC50 = 76 nM
15	IC50 = 76.03 nM
16	IC50 = 76.5 nM
17	IC50 = 77 nM
18	IC50 = 78 nM
19	IC50 = 79 nM
20	IC50 = 84 nM
21	IC50 = 90 nM
22	IC50 = 99 nM
23	IC50 = 100 nM
24	IC50 = 110 nM
25	IC50 = 114.8 nM
26	IC50 = 116.8 nM
27	IC50 = 128 nM
28	IC50 = 131 nM
29	IC50 = 140 nM
30	IC50 = 147 nM
31	IC50 = 150 nM
32	IC50 = 158.49 nM
33	IC50 = 160 nM
34	IC50 = 171.9 nM
35	IC50 = 178 nM
36	IC50 = 180 nM
37	IC50 = 190 nM
38	IC50 = 200 nM
39	IC50 = 205 nM
40	IC50 = 223 nM
41	IC50 = 230 nM
42	IC50 = 250 nM
43	IC50 = 251.19 nM
44	IC50 = 254 nM
45	IC50 = 267 nM
46	IC50 = 268 nM
47	IC50 = 269.77 nM
48	IC50 = 270 nM
49	IC50 = 285 nM
50	IC50 = 300 nM
51	IC50 = 317 nM
52	IC50 = 320 nM
53	IC50 = 330 nM
54	IC50 = 350 nM
55	IC50 = 383 nM
56	IC50 = 400 nM
57	IC50 = 412 nM
58	IC50 = 420 nM
59	IC50 = 420.32 nM
60	IC50 = 424 nM
61	IC50 = 425.6 nM
62	IC50 = 426.58 nM
63	IC50 = 430 nM
64	IC50 = 435.1 nM
65	IC50 = 450 nM
66	IC50 = 467 nM
67	IC50 = 480 nM
68	IC50 = 484 nM
69	IC50 = 500 nM
70	IC50 = 520 nM
71	IC50 = 534 nM
72	IC50 = 600 nM
73	IC50 = 800 nM
74	IC50 = 926 nM
75	IC50 = 1030 nM
76	IC50 = 1180 nM
77	IC50 = 117819.1355 nM
78	Ki = 7.64 nM
79	Ki = 32.12 nM
80	Ki = 35.7 nM
81	Ki = 36 nM
82	Ki = 101 nM
83	Ki = 109.75 nM
84	Ki = 137 nM
85	Ki = 151 nM
86	Ki = 225 nM

Protein ID: PT05334, ATP-binding cassette sub-family C member 4

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000013	Sf9 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 = 23700 nM Bioactivity Info	TI LI LO TS

Protein ID: PT01298, Cannabinoid receptor 1

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 > 1000 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00834, Cannabinoid receptor 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	Ki > 1000 nM Bioactivity Info	TI LI LO TS

Protein ID: PT00817, Cytochrome P450 2D6

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	1
1	IC50 = 300 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	Potency = 31622.8 nM

Protein ID: PT00962, Glycogen synthase kinase-3 beta

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000012	Sf21 Cell Line Info	Spodoptera frugiperda (Fall armyworm)	1
1	IC50 > 1000 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 > 100000 nM

Protein ID: PT05367, Multidrug and toxin extrusion protein 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000088	Flp-In-293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 1100 nM Bioactivity Info	TI LI LO TS

Protein ID: PT05330, Multidrug and toxin extrusion protein 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000088	Flp-In-293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 > 100000 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)	1
1	IC50 = 13000 nM Bioactivity Info	TI LI LO TS

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
CL000026	CHO-K1 Cell Line Info	Cricetulus griseus (Chinese hamster)	1
1	IC50 = 14312 nM Bioactivity Info	TI LI LO TS

Protein ID: PT03795, Solute carrier family 22 member 1

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000006	HEK293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 21720 nM Bioactivity Info	TI LI LO TS
CL000088	Flp-In-293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 83000 nM Bioactivity Info	TI LI LO TS

Protein ID: PT04591, Solute carrier family 22 member 2

Protein Info

Cell-based Assay

Cell Line ID	Cell Line Name	Cell Line Organism
CL000088	Flp-In-293 Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 680 nM Bioactivity Info	TI LI LO TS

Clinical Information about the Compound

Drug 1 ( Tacrine )

Drug Name	Tacrine
Indication	Alzheimer disease Approved
Target(s)	Acetylcholinesterase (AChE) Target Info Inhibitor

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han