General Information of the Compound
Compound ID
CP0482533
Compound Name
5-(2-cyano-4-hydroxyphenyl)-1-methylpyrrole-2-carbonitrile
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Structure
Formula
C13H9N3O
Molecular Weight
223.235
Canonical SMILES
Cn1c(ccc1-c1ccc(O)cc1C#N)C#N
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InChI
InChI=1S/C13H9N3O/c1-16-10(8-15)2-5-13(16)12-4-3-11(17)6-9(12)7-14/h2-6,17H,1H3
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InChIKey
QUCZEJFPUIVCKW-UHFFFAOYSA-N
Physicochemical Property
logP
2.14106
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
72.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
17

"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: 137631530
ChEMBL ID
CHEMBL4066319
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
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  2
1
EC50 = 29.7 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS
CL000880 COS Chlorocebus aethiops (Green monkey)  1
1
IC50 = 6.8 nM
   TI
   LI
   LO
   TS