Details of the Drug

General Information of Drug (ID: DMS4JGT)

Drug Name

3-Ethynylquinoline-8-carboxamide

Synonyms

CHEMBL501330; 3-Ethynylquinoline-8-carboxamide; 8-Quinolinecarboxamide, 3-ethynyl-; BDBM50255268

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)

196.2

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H8N2O
IUPAC Name: 3-ethynylquinoline-8-carboxamide
Canonical SMILES: C#CC1=CN=C2C(=C1)C=CC=C2C(=O)N
InChI: InChI=1S/C12H8N2O/c1-2-8-6-9-4-3-5-10(12(13)15)11(9)14-7-8/h1,3-7H,(H2,13,15)
InChIKey: FVYCGVPNXRWDOH-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.