General Information of the Compound
Compound ID
CP0207917
Compound Name
2-phenyl-1H-1,3-benzodiazole-4-carboxamide
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Structure
Formula
C14H11N3O
Molecular Weight
237.262
Canonical SMILES
NC(=O)c1cccc2nc([nH]c12)-c1ccccc1
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InChI
InChI=1S/C14H11N3O/c15-13(18)10-7-4-8-11-12(10)17-14(16-11)9-5-2-1-3-6-9/h1-8H,(H2,15,18)(H,16,17)
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InChIKey
OBBJGEVEIULNEO-UHFFFAOYSA-N
Physicochemical Property
logP
2.3288
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
71.77
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 10823781
SID: 15864491
ChEMBL ID
CHEMBL81723
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 = 75 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 15 nM
2 Ki = 17 nM