3-hydroxy-1-methylquinazoline-2,4(1H,3H)-dione

ID: ALA3617202

Chembl Id: CHEMBL3617202

Cas Number: 37833-99-1

PubChem CID: 303856

Max Phase: Preclinical

Molecular Formula: C9H8N2O3

Molecular Weight: 192.17

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1c(=O)n(O)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C9H8N2O3/c1-10-7-5-3-2-4-6(7)8(12)11(14)9(10)13/h2-5,14H,1H3

Standard InChI Key:  QCGCUWDHBCFTMF-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

FEN1 Tchem Flap endonuclease 1 (12055 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ERCC1 Tbio DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (129 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNASE1 Tchem Deoxyribonuclease-1 (73 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 192.17Molecular Weight (Monoisotopic): 192.0535AlogP: -0.06#Rotatable Bonds:
Polar Surface Area: 64.23Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 5.29CX Basic pKa: CX LogP: 0.61CX LogD: -1.32
Aromatic Rings: 2Heavy Atoms: 14QED Weighted: 0.59Np Likeness Score: -0.65

References

1. Chapman TM, Wallace C, Gillen KJ, Bakrania P, Khurana P, Coombs PJ, Fox S, Bureau EA, Brownlees J, Melton DW, Saxty B..  (2015)  N-Hydroxyimides and hydroxypyrimidinones as inhibitors of the DNA repair complex ERCC1-XPF.,  25  (19): [PMID:26321360] [10.1016/j.bmcl.2015.08.024]

Source