General Information of the Compound
Compound ID
CP0453924
Compound Name
N-[3-[(6-methoxy-4-methylquinolin-2-yl)amino]propyl]thiophene-3-carboxamide
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Structure
Formula
C19H21N3O2S
Molecular Weight
355.463
Canonical SMILES
COc1ccc2nc(NCCCNC(=O)c3ccsc3)cc(C)c2c1
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InChI
InChI=1S/C19H21N3O2S/c1-13-10-18(22-17-5-4-15(24-2)11-16(13)17)20-7-3-8-21-19(23)14-6-9-25-12-14/h4-6,9-12H,3,7-8H2,1-2H3,(H,20,22)(H,21,23)
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InChIKey
ZSIOKDWEJZGJHW-UHFFFAOYSA-N
Physicochemical Property
logP
3.84532
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
63.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 44442058
ChEMBL ID
CHEMBL250728
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 106 nM
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