Details of the Drug

General Information of Drug (ID: DM23I8E)

Drug Name

3-Prop-1-ynylquinoline-8-carboxamide

Synonyms

CHEMBL504903; 3-Prop-1-ynylquinoline-8-carboxamide; ZINC40829471

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)

210.23

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H10N2O
IUPAC Name: 3-prop-1-ynylquinoline-8-carboxamide
Canonical SMILES: CC#CC1=CN=C2C(=C1)C=CC=C2C(=O)N
InChI: InChI=1S/C13H10N2O/c1-2-4-9-7-10-5-3-6-11(13(14)16)12(10)15-8-9/h3,5-8H,1H3,(H2,14,16)
InChIKey: IUUKYHUSWYCGAA-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.