General Information of the Compound
Compound ID
CP0454432
Compound Name
N-methyl-N-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]acetamide
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Structure
Formula
C17H15N7O
Molecular Weight
333.355
Canonical SMILES
CN(C(C)=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
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InChI
InChI=1S/C17H15N7O/c1-11(25)23(2)13-9-7-12(8-10-13)18-16-17-20-21-22-24(17)15-6-4-3-5-14(15)19-16/h3-10H,1-2H3,(H,18,19)
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InChIKey
WVFAPFDFOZWRQY-UHFFFAOYSA-N
Physicochemical Property
logP
2.3988
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
88.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
25

"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: 73442700
ChEMBL ID
CHEMBL4101869
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 = 79.43 nM
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