General Information of the Compound
Compound ID
CP0362675
Compound Name
2-(4-(1-Isopropyl-piperidin-4-yl)phenyl)-1H-benzimidazole-4-carboxamide
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Structure
Formula
C22H26N4O
Molecular Weight
362.477
Canonical SMILES
CC(C)N1CCC(CC1)c1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
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InChI
InChI=1S/C22H26N4O/c1-14(2)26-12-10-16(11-13-26)15-6-8-17(9-7-15)22-24-19-5-3-4-18(21(23)27)20(19)25-22/h3-9,14,16H,10-13H2,1-2H3,(H2,23,27)(H,24,25)
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InChIKey
XAWRSZTWBZKLHW-UHFFFAOYSA-N
Physicochemical Property
logP
3.9166
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
75.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 16665623
SID: 26525674
ChEMBL ID
CHEMBL1092224
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 = 12 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7 nM