General Information of the Compound
Compound ID
CP0226595
Compound Name
2-(4-(1H-Imidazol-5-yl)phenyl)-1H-benzo[d]imidazole-4-carboxamide
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Structure
Formula
C17H13N5O
Molecular Weight
303.325
Canonical SMILES
NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1c[nH]cn1
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InChI
InChI=1S/C17H13N5O/c18-16(23)12-2-1-3-13-15(12)22-17(21-13)11-6-4-10(5-7-11)14-8-19-9-20-14/h1-9H,(H2,18,23)(H,19,20)(H,21,22)
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InChIKey
OFNRNSWBCGLJIV-UHFFFAOYSA-N
Physicochemical Property
logP
2.7189
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
100.45
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 44541767
SID: 87223370
ChEMBL ID
CHEMBL576319
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: PT00839, Poly [ADP-ribose] polymerase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000337 C-4-I Homo sapiens (Human)  1
1
EC50 = 3.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.2 nM