General Information of the Compound
Compound ID
CP0579797
Compound Name
2-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]-1H-benzimidazole-4-carboxamide
    Show/Hide
Structure
Formula
C18H18N4O4
Molecular Weight
354.366
Canonical SMILES
NC(=O)c1cccc2[nH]c(nc12)-c1ccc(OCCCC(=O)NO)cc1
    Show/Hide
InChI
InChI=1S/C18H18N4O4/c19-17(24)13-3-1-4-14-16(13)21-18(20-14)11-6-8-12(9-7-11)26-10-2-5-15(23)22-25/h1,3-4,6-9,25H,2,5,10H2,(H2,19,24)(H,20,21)(H,22,23)
    Show/Hide
InChIKey
SOOFJTDYIBCYJZ-UHFFFAOYSA-N
Physicochemical Property
logP
1.9932
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
130.33
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 168281917
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
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 14.2 nM
   TI
   LI
   LO
   TS