Details of the Drug

General Information of Drug (ID: DM6XTBI)

Drug Name

3-(4-aminophenyl)quinoxaline-5-carboxamide

Synonyms

CHEMBL443077; quinoxaline analogue, 3f; 3-(4-aminophenyl)quinoxaline-5-carboxamide; SCHEMBL7112515

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

264.28

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H12N4O
IUPAC Name: 3-(4-aminophenyl)quinoxaline-5-carboxamide
Canonical SMILES: C1=CC(=C2C(=C1)N=CC(=N2)C3=CC=C(C=C3)N)C(=O)N
InChI: InChI=1S/C15H12N4O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,16H2,(H2,17,20)
InChIKey: JCXJUCVUESBKLT-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

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References

1	Design, synthesis, and cytoprotective effect of 2-aminothiazole analogues as potent poly(ADP-ribose) polymerase-1 inhibitors. J Med Chem. 2009 Feb 12;52(3):718-25.