General Information of the Compound
Compound ID
CP0392736
Compound Name
4-(4-cyanophenyl)-1-[[5-(hydroxymethyl)pyridin-3-yl]methyl]-2,5-dimethylpyrrole-3-carbonitrile
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Structure
Formula
C21H18N4O
Molecular Weight
342.402
Canonical SMILES
Cc1c(C#N)c(c(C)n1Cc1cncc(CO)c1)-c1ccc(cc1)C#N
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InChI
InChI=1S/C21H18N4O/c1-14-20(9-23)21(19-5-3-16(8-22)4-6-19)15(2)25(14)12-17-7-18(13-26)11-24-10-17/h3-7,10-11,26H,12-13H2,1-2H3
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InChIKey
RIFOOQKXMRKWKZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4509
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
85.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 57401373
ChEMBL ID
CHEMBL1934445
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  4
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 = 100 nM
   TI
   LI
   LO
   TS
3
IC50 = 440 nM
   TI
   LI
   LO
   TS
4
IC50 = 600 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 14 nM
   TI
   LI
   LO
   TS
2
IC50 = 150 nM
   TI
   LI
   LO
   TS