Compound Information

General Information of the Compound

Compound ID

CP0006143

Compound Name

3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine

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Synonyms

2-Propyn-1-amine, N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl-(9CI)

3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine

Chlorgyline

Clorgilin

Clorgilina

Clorgilina [INN-Spanish]

Clorgiline

Clorgiline (INN)

Clorgiline [INN]

Clorgilinum

Clorgilinum [INN-Latin]

Clorgyline

M & B 9302

M and B 9302

N-(3-(2,4-Dichlorophenoxy)propyl)-N-methyl-2-propynylamine

N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE

N-methyl-n-propargyl-3-(2,4-dichlorophenoxy)propylamine

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Structure

Formula

C13H15Cl2NO

Molecular Weight

272.175

Canonical SMILES

CN(CCCOc1ccc(Cl)cc1Cl)CC#C

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InChI

InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

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InChIKey

BTFHLQRNAMSNLC-UHFFFAOYSA-N

CAS

17780-72-2

Physicochemical Property

logP	3.3273
Rotatable Bonds	6
Heavy Atom Count	17
Polar Areas	12.47
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Complexity	17

"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: 4380

SID: 15197430

ChEMBL ID

CHEMBL8706

DrugBank ID

DB04017

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: PT00918, Amine oxidase [flavin-containing] A

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 = 1.6 nM Bioactivity Info	TI LI LO TS
CL000023	BTI-Tn-5B1-4 Cell Line Info	Trichoplusia ni (Cabbage looper)	11
1	IC50 = 2 nM Bioactivity Info	TI LI LO TS
2	IC50 = 2.7 nM Bioactivity Info	TI LI LO TS
3	IC50 = 2.74 nM Bioactivity Info	TI LI LO TS
4	IC50 = 3.21 nM Bioactivity Info	TI LI LO TS
5	IC50 = 3.4 nM Bioactivity Info	TI LI LO TS
6	IC50 = 4 nM Bioactivity Info	TI LI LO TS
7	IC50 = 4.39 nM Bioactivity Info	TI LI LO TS
8	IC50 = 4.46 nM Bioactivity Info	TI LI LO TS
9	IC50 = 4.5 nM Bioactivity Info	TI LI LO TS
10	IC50 = 4.6 nM Bioactivity Info	TI LI LO TS
11	IC50 = 5 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 1 nM
2	IC50 = 1.06 nM
3	IC50 = 1.1 nM
4	IC50 = 1.2 nM
5	IC50 = 2.5 nM
6	IC50 = 2.7 nM
7	IC50 = 3 nM
8	IC50 = 3.1 nM
9	IC50 = 3.4 nM
10	IC50 = 3.6 nM
11	IC50 = 4 nM
12	IC50 = 4.1 nM
13	IC50 = 4.46 nM
14	IC50 = 4.5 nM
15	IC50 = 4.9 nM
16	IC50 = 5.2 nM
17	IC50 = 6.2 nM
18	IC50 = 6.7 nM
19	IC50 = 7.1 nM
20	IC50 = 7.31 nM
21	IC50 = 7.9 nM
22	IC50 = 8 nM
23	IC50 = 10 nM
24	IC50 < 10 nM
25	IC50 = 12.4 nM
26	IC50 = 12.85 nM
27	IC50 = 16 nM
28	IC50 = 20 nM
29	IC50 = 25 nM
30	IC50 = 43 nM
31	IC50 = 48 nM
32	IC50 = 50 nM
33	IC50 = 189 nM
34	IC50 = 2720 nM
35	IC50 = 2760 nM
36	IC50 = 3200 nM
37	IC50 = 22600 nM
38	Ki = 0.3 nM

Protein ID: PT01362, Amine oxidase [flavin-containing] B

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)	9
1	IC50 = 2210 nM Bioactivity Info	TI LI LO TS
2	IC50 = 2212 nM Bioactivity Info	TI LI LO TS
3	IC50 = 4190 nM Bioactivity Info	TI LI LO TS
4	IC50 = 7647 nM Bioactivity Info	TI LI LO TS
5	IC50 = 13600 nM Bioactivity Info	TI LI LO TS
6	IC50 = 61350 nM Bioactivity Info	TI LI LO TS
7	IC50 = 61356 nM Bioactivity Info	TI LI LO TS
8	IC50 = 63400 nM Bioactivity Info	TI LI LO TS
9	IC50 = 63410 nM Bioactivity Info	TI LI LO TS

Biochemical Assays

1	IC50 = 2.2 nM
2	IC50 = 21 nM
3	IC50 = 1690 nM
4	IC50 = 4190 nM
5	IC50 = 5020 nM
6	IC50 = 5800 nM
7	IC50 = 8850 nM
8	IC50 = 8870 nM
9	IC50 = 11000 nM
10	IC50 = 14190 nM
11	IC50 = 20270 nM
12	IC50 = 20800 nM
13	IC50 = 54300 nM
14	IC50 = 61350 nM
15	IC50 = 63410 nM
16	IC50 = 65500 nM
17	IC50 = 71500 nM
18	IC50 > 1000 nM
19	IC50 > 2000 nM
20	IC50 > 60000 nM

Clinical Information about the Compound

Drug 1 ( Clorgyline )

Drug Name	Clorgyline
Indication	Parkinson disease Approved Skin imperfections Patented
Target(s)	Monoamine oxidase type A (MAO-A) Target Info Inhibitor

Cite

About MolBiC

Correspondence

Prof. Feng ZHU

Prof. Leo, Lianyi Han