Details of the Drug

General Information of Drug (ID: DM6YBZR)

Drug Name

5-Chloro-2-methyl-3H-quinazolin-4-one

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)

194.62

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C9H7ClN2O
IUPAC Name: 5-chloro-2-methyl-3H-quinazolin-4-one
Canonical SMILES: CC1=NC2=C(C(=CC=C2)Cl)C(=O)N1
InChI: InChI=1S/C9H7ClN2O/c1-5-11-7-4-2-3-6(10)8(7)9(13)12-5/h2-4H,1H3,(H,11,12,13)
InChIKey: GKDIFKSYPXLUJS-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	Rational approaches to discovery of orally active and brain-penetrable quinazolinone inhibitors of poly(ADP-ribose)polymerase. J Med Chem. 2004 Aug 12;47(17):4151-4.