General Information of the Compound
Compound ID
CP0070635
Compound Name
7-((isopropylamino)methyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one
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Structure
Formula
C15H17N3O
Molecular Weight
255.321
Canonical SMILES
CC(C)NCc1ccc2c(c1)[nH]c(=O)c1cccn21
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InChI
InChI=1S/C15H17N3O/c1-10(2)16-9-11-5-6-13-12(8-11)17-15(19)14-4-3-7-18(13)14/h3-8,10,16H,9H2,1-2H3,(H,17,19)
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InChIKey
DQNADOPSFIWVNE-UHFFFAOYSA-N
Physicochemical Property
logP
2.2788
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
49.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 25156005
SID: 57250025
ChEMBL ID
CHEMBL549388
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 = 14 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 26 nM