Details of the Drug

General Information of Drug (ID: DMS74F2)

Drug Name

4-(4-Morpholin-4-yl-butyl)-2H-phthalazin-1-one

Synonyms

CHEMBL373210; 4-(4-Morpholin-4-yl-butyl)-2H-phthalazin-1-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)

287.36

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H21N3O2
IUPAC Name: 4-(4-morpholin-4-ylbutyl)-2H-phthalazin-1-one
Canonical SMILES: C1COCCN1CCCCC2=NNC(=O)C3=CC=CC=C32
InChI: InChI=1S/C16H21N3O2/c20-16-14-6-2-1-5-13(14)15(17-18-16)7-3-4-8-19-9-11-21-12-10-19/h1-2,5-6H,3-4,7-12H2,(H,18,20)
InChIKey: BMGFFXOJQJDSQN-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	4-Phenyl-1,2,3,6-tetrahydropyridine, an excellent fragment to improve the potency of PARP-1 inhibitors. Bioorg Med Chem Lett. 2005 Oct 1;15(19):4221-5.