General Information of the Compound
Compound ID
CP0910971
Compound Name
Methyl (4S)-2-(Chloromethyl)-5-cyano-6-methyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
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Structure
Formula
C19H16ClN3O2
Molecular Weight
353.809
Canonical SMILES
COC(=O)C1=C(CCl)NC(C)=C(C#N)[C@@H]1c1ccnc2ccccc12
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InChI
InChI=1S/C19H16ClN3O2/c1-11-14(10-21)17(18(19(24)25-2)16(9-20)23-11)13-7-8-22-15-6-4-3-5-12(13)15/h3-8,17,23H,9H2,1-2H3/t17-/m0/s1
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InChIKey
FLUAOTJNABTFRM-KRWDZBQOSA-N
Physicochemical Property
logP
3.38508
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
75.01
Hydrogen Bond Donor Count
1
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: 46238113
ChEMBL ID
CHEMBL1096306
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: PT01154, Mineralocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000148 Huh-7 Homo sapiens (Human)  1
1
IC50 = 2800 nM
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