General Information of the Compound
Compound ID
CP0308319
Compound Name
5-(2-anilinophenyl)-2-methyl-1H-pyrrole-3-carboxamide
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Structure
Formula
C18H17N3O
Molecular Weight
291.354
Canonical SMILES
Cc1[nH]c(cc1C(N)=O)-c1ccccc1Nc1ccccc1
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InChI
InChI=1S/C18H17N3O/c1-12-15(18(19)22)11-17(20-12)14-9-5-6-10-16(14)21-13-7-3-2-4-8-13/h2-11,20-21H,1H3,(H2,19,22)
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InChIKey
UBFGQVREMCMKPU-UHFFFAOYSA-N
Physicochemical Property
logP
3.83262
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
70.91
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 86299086
ChEMBL ID
CHEMBL4086753
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: PT01462, Bromodomain-containing protein 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000095 NCI-H1299 Homo sapiens (Human)  1
1
EC50 = 2800 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 450 nM