General Information of the Compound
Compound ID
CP0191154
Compound Name
6-Fluoro-2-(2-fluoro-4-piperidin-2-ylphenyl)-1H-benzimidazole-4-carboxamide
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Structure
Formula
C19H18F2N4O
Molecular Weight
356.376
Canonical SMILES
NC(=O)c1cc(F)cc2[nH]c(nc12)-c1ccc(cc1F)C1CCCCN1
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InChI
InChI=1S/C19H18F2N4O/c20-11-8-13(18(22)26)17-16(9-11)24-19(25-17)12-5-4-10(7-14(12)21)15-3-1-2-6-23-15/h4-5,7-9,15,23H,1-3,6H2,(H2,22,26)(H,24,25)
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InChIKey
IKMSCTKNIPLUAO-UHFFFAOYSA-N
Physicochemical Property
logP
3.4216
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
83.8
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 16666013
SID: 26526066
ChEMBL ID
CHEMBL1089132
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 = 2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2 nM