General Information of the Compound
Compound ID
CP0453861
Compound Name
N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
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Structure
Formula
C20H19ClN4O3S
Molecular Weight
430.917
Canonical SMILES
Cn1cnc(c1)S(=O)(=O)N1C(CCc2ccccc12)C(=O)Nc1cccc(Cl)c1
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InChI
InChI=1S/C20H19ClN4O3S/c1-24-12-19(22-13-24)29(27,28)25-17-8-3-2-5-14(17)9-10-18(25)20(26)23-16-7-4-6-15(21)11-16/h2-8,11-13,18H,9-10H2,1H3,(H,23,26)
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InChIKey
BWLZWMAQNQUSKI-UHFFFAOYSA-N
Physicochemical Property
logP
3.2223
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
84.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 71457915
SID: 163524934
ChEMBL ID
CHEMBL2208403
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: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
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