Details of the Drug

General Information of Drug (ID: DMKR47X)

Drug Name

2-ethylquinoline-8-carboxamide

Synonyms

CHEMBL526128; 2-ethylquinoline-8-carboxamide; 8-Quinolinecarboxamide, 2-ethyl-; BDBM50255330

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)

200.24

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H12N2O
IUPAC Name: 2-ethylquinoline-8-carboxamide
Canonical SMILES: CCC1=NC2=C(C=CC=C2C(=O)N)C=C1
InChI: InChI=1S/C12H12N2O/c1-2-9-7-6-8-4-3-5-10(12(13)15)11(8)14-9/h3-7H,2H2,1H3,(H2,13,15)
InChIKey: DFEARBGMUARFKD-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.