General Information of the Compound
Compound ID
CP0558588
Compound Name
N-(2-methoxyethyl)-4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzamide
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Structure
Formula
C18H17N7O2
Molecular Weight
363.381
Canonical SMILES
COCCNC(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
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InChI
InChI=1S/C18H17N7O2/c1-27-11-10-19-18(26)12-6-8-13(9-7-12)20-16-17-22-23-24-25(17)15-5-3-2-4-14(15)21-16/h2-9H,10-11H2,1H3,(H,19,26)(H,20,21)
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InChIKey
OQVZEOQBVKUEDQ-UHFFFAOYSA-N
Physicochemical Property
logP
1.7923
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
106.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 73442409
ChEMBL ID
CHEMBL4068660
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: PT02202, Poly [ADP-ribose] polymerase tankyrase-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 630.96 nM
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