General Information of the Compound
Compound ID
CP0275613
Compound Name
US10501467, Example 17
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Structure
Formula
C13H10FN3O
Molecular Weight
243.241
Canonical SMILES
Fc1ccc2c3c1[nH]c1CCCc(n[nH]c2=O)c31
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InChI
InChI=1S/C13H10FN3O/c14-7-5-4-6-10-11-8(15-12(7)10)2-1-3-9(11)16-17-13(6)18/h4-5,15H,1-3H2,(H,17,18)
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InChIKey
DJZURNHBTYEZHC-UHFFFAOYSA-N
Physicochemical Property
logP
2.0908
Rotatable Bonds
0
Heavy Atom Count
18
Polar Areas
57.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 136242906
ChEMBL ID
CHEMBL3983342
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
EC50 = 15 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 24 nM