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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
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 192.17 | Molecular Weight (Monoisotopic): 192.0535 | AlogP: -0.06 | #Rotatable Bonds: ┄ |
Polar Surface Area: 64.23 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 5.29 | CX Basic pKa: ┄ | CX LogP: 0.61 | CX LogD: -1.32 |
Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.59 | Np 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] |