Details of the Drug

General Information of Drug (ID: DMFC0H5)

Drug Name

3-Methyl-2H-benzo[f]quinazolin-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)

210.23

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H10N2O
IUPAC Name: 3-methyl-2H-benzo[f]quinazolin-1-one
Canonical SMILES: CC1=NC2=C(C3=CC=CC=C3C=C2)C(=O)N1
InChI: InChI=1S/C13H10N2O/c1-8-14-11-7-6-9-4-2-3-5-10(9)12(11)13(16)15-8/h2-7H,1H3,(H,14,15,16)
InChIKey: HVULCQPSGYYROI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Candida Thymidylate synthase (Candi TMP1)	TTU6BFZ	TYSY_CANAL	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Benzoquinazoline inhibitors of thymidylate synthase: enzyme inhibitory activity and cytotoxicity of some sulfonamidobenzoylglutamate and related de... J Med Chem. 1993 Oct 29;36(22):3464-71.