Details of the Drug

General Information of Drug (ID: DMP2K1A)

Drug Name

3-Amino-5,6-dihydro-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)

213.23

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H11N3O
IUPAC Name: 3-amino-5,6-dihydro-2H-benzo[f]quinazolin-1-one
Canonical SMILES: C1CC2=C(C3=CC=CC=C31)C(=O)NC(=N2)N
InChI: InChI=1S/C12H11N3O/c13-12-14-9-6-5-7-3-1-2-4-8(7)10(9)11(16)15-12/h1-4H,5-6H2,(H3,13,14,15,16)
InChIKey: VXKOVZZJDGUSEF-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.