General Information of the Compound
Compound ID
CP0284737
Compound Name
US9073893, 4
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Structure
Formula
C19H24F2N4O2
Molecular Weight
378.423
Canonical SMILES
NC(=O)c1cccc2[nH]n(C3CCN(CC3)C3CCC(F)(F)CC3)c(=O)c12
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InChI
InChI=1S/C19H24F2N4O2/c20-19(21)8-4-12(5-9-19)24-10-6-13(7-11-24)25-18(27)16-14(17(22)26)2-1-3-15(16)23-25/h1-3,12-13,23H,4-11H2,(H2,22,26)
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InChIKey
WEUSDVLSZAFNCO-UHFFFAOYSA-N
Physicochemical Property
logP
2.6433
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
84.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 71240235
ChEMBL ID
CHEMBL3663639
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 = 150 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 60 nM