General Information of the Compound
Compound ID
CP0392731
Compound Name
methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
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Structure
Formula
C23H19F3N2O2
Molecular Weight
412.411
Canonical SMILES
COC(=O)c1c(C)n(Cc2ccccc2)c(C)c1-c1ccc(C#N)c(c1)C(F)(F)F
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InChI
InChI=1S/C23H19F3N2O2/c1-14-20(17-9-10-18(12-27)19(11-17)23(24,25)26)21(22(29)30-3)15(2)28(14)13-16-7-5-4-6-8-16/h4-11H,13H2,1-3H3
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InChIKey
QHWMJSSCJIDRQU-UHFFFAOYSA-N
Physicochemical Property
logP
5.49732
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
55.02
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 57392687
ChEMBL ID
CHEMBL1934441
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)  5
1
EC50 = 5400 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS
3
IC50 = 320 nM
   TI
   LI
   LO
   TS
4
IC50 = 690 nM
   TI
   LI
   LO
   TS
5
IC50 = 3300 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 3.9 nM
   TI
   LI
   LO
   TS
2
IC50 = 4.7 nM
   TI
   LI
   LO
   TS