Details of the Drug

General Information of Drug (ID: DMZ5H8O)

Drug Name

2-(3-Piperidin-1-yl-propyl)-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)

271.36

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H21N3O
IUPAC Name: 2-(3-piperidin-1-ylpropyl)-3H-quinazolin-4-one
Canonical SMILES: C1CCN(CC1)CCCC2=NC3=CC=CC=C3C(=O)N2
InChI: InChI=1S/C16H21N3O/c20-16-13-7-2-3-8-14(13)17-15(18-16)9-6-12-19-10-4-1-5-11-19/h2-3,7-8H,1,4-6,9-12H2,(H,17,18,20)
InChIKey: HDVNQQSSIKDDKS-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.