Details of the Drug

General Information of Drug (ID: DM0YS25)

Drug Name

3-Morpholin-4-ylmethyl-5H-phenanthridin-6-one

Synonyms

CHEMBL194535; 3-Morpholin-4-ylmethyl-5H-phenanthridin-6-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)

294.3

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H18N2O2
IUPAC Name: 3-(morpholin-4-ylmethyl)-5H-phenanthridin-6-one
Canonical SMILES: C1COCCN1CC2=CC3=C(C=C2)C4=CC=CC=C4C(=O)N3
InChI: InChI=1S/C18H18N2O2/c21-18-16-4-2-1-3-14(16)15-6-5-13(11-17(15)19-18)12-20-7-9-22-10-8-20/h1-6,11H,7-10,12H2,(H,19,21)
InChIKey: YRZWAGRTCFCAAG-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.