General Information of the Compound
Compound ID
CP0291689
Compound Name
2-(1-cyclopentylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
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Structure
Formula
C18H24N4O
Molecular Weight
312.417
Canonical SMILES
NC(=O)c1cccc2nc([nH]c12)C1CCN(CC1)C1CCCC1
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InChI
InChI=1S/C18H24N4O/c19-17(23)14-6-3-7-15-16(14)21-18(20-15)12-8-10-22(11-9-12)13-4-1-2-5-13/h3,6-7,12-13H,1-2,4-5,8-11H2,(H2,19,23)(H,20,21)
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InChIKey
XAYSTJWGYXJQIP-UHFFFAOYSA-N
Physicochemical Property
logP
2.7838
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
75.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 25190735
ChEMBL ID
CHEMBL452025
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 = 5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6 nM