General Information of the Compound
Compound ID
CP0473463
Compound Name
(+/-)-4-[1-(4-Cyanophenyl)-5-cyclopentyl-4,5-dihydro-1H-pyrazol-3-yl]benzoic Acid
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Structure
Formula
C22H21N3O2
Molecular Weight
359.429
Canonical SMILES
OC(=O)c1ccc(cc1)C1=NN(C(C1)C1CCCC1)c1ccc(cc1)C#N
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InChI
InChI=1S/C22H21N3O2/c23-14-15-5-11-19(12-6-15)25-21(17-3-1-2-4-17)13-20(24-25)16-7-9-18(10-8-16)22(26)27/h5-12,17,21H,1-4,13H2,(H,26,27)
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InChIKey
FYOYXJDTCSNGAY-UHFFFAOYSA-N
Physicochemical Property
logP
4.42968
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
76.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 46916074
SID: 99380674
ChEMBL ID
CHEMBL1215052
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 = 151 nM
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