General Information of the Compound
Compound ID
CP0306448
Compound Name
2-(4-(Thiazol-4-yl)phenyl)-1H-benzo[d]imidazole-4-carboxamide
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Structure
Formula
C17H12N4OS
Molecular Weight
320.377
Canonical SMILES
NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1cscn1
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InChI
InChI=1S/C17H12N4OS/c18-16(22)12-2-1-3-13-15(12)21-17(20-13)11-6-4-10(5-7-11)14-8-23-9-19-14/h1-9H,(H2,18,22)(H,20,21)
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InChIKey
ANHUSSWFZUAVMM-UHFFFAOYSA-N
Physicochemical Property
logP
3.4523
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
84.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 44542210
SID: 87223836
ChEMBL ID
CHEMBL574147
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 = 1.7 nM