Details of the Drug

General Information of Drug (ID: DMUN3LV)

Drug Name

2-Methylquinoline-8-carboxamide

Synonyms

CHEMBL471966; 2-Methylquinoline-8-carboxamide; 8-Quinolinecarboxamide, 2-methyl-; SCHEMBL422282; BDBM50255329; AKOS022882220

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)

186.21

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C11H10N2O
IUPAC Name: 2-methylquinoline-8-carboxamide
Canonical SMILES: CC1=NC2=C(C=CC=C2C(=O)N)C=C1
InChI: InChI=1S/C11H10N2O/c1-7-5-6-8-3-2-4-9(11(12)14)10(8)13-7/h2-6H,1H3,(H2,12,14)
InChIKey: FKDAECIKJPVBCN-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 evaluation in vitro of quinoline-8-carboxamides, a new class of poly(adenosine-diphosphate-ribose)polymerase-1 (PARP-1) inhi... J Med Chem. 2009 Feb 12;52(3):868-77.