General Information of the Compound
Compound ID
CP0282017
Compound Name
2-(4-(5-Thioxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl)-1Hbenzo[d]imidazole-4-carboxamide
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Structure
Formula
C16H11N5O2S
Molecular Weight
337.364
Canonical SMILES
NC(=O)c1cccc2[nH]c(nc12)-c1ccc(cc1)-c1nc(=S)o[nH]1
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InChI
InChI=1S/C16H11N5O2S/c17-13(22)10-2-1-3-11-12(10)19-14(18-11)8-4-6-9(7-5-8)15-20-16(24)23-21-15/h1-7H,(H2,17,22)(H,18,19)(H,20,21,24)
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InChIKey
RCROQKUWCBPYHE-UHFFFAOYSA-N
Physicochemical Property
logP
3.04139
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
113.59
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 44542363
SID: 87224000
ChEMBL ID
CHEMBL569636
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 = 328 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.8 nM