General Information of the Compound
Compound ID
CP0199174
Compound Name
US8877944, 10
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Structure
Formula
C23H28N4O2
Molecular Weight
392.503
Canonical SMILES
CN(C)c1ccc(CN2CCC(CC2)N2Cc3cccc(C(N)=O)c3C2=O)cc1
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InChI
InChI=1S/C23H28N4O2/c1-25(2)18-8-6-16(7-9-18)14-26-12-10-19(11-13-26)27-15-17-4-3-5-20(22(24)28)21(17)23(27)29/h3-9,19H,10-15H2,1-2H3,(H2,24,28)
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InChIKey
SIZUTXILIWZSBX-UHFFFAOYSA-N
Physicochemical Property
logP
2.4719
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
69.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 67194320
ChEMBL ID
CHEMBL3606005
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 = 6600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 39 nM