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ID: ALA3617204
Max Phase: Preclinical
Molecular Formula: C12H10N2O4
Molecular Weight: 246.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1nc(-c2ccccc2)[nH]c(=O)c1O
Standard InChI: InChI=1S/C12H10N2O4/c1-18-12(17)8-9(15)11(16)14-10(13-8)7-5-3-2-4-6-7/h2-6,15H,1H3,(H,13,14,16)
Standard InChI Key: BRHZBRCRKPOREU-UHFFFAOYSA-N
Associated Targets(Human)
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 129 Activities
Flap endonuclease 1 12055 Activities
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Deoxyribonuclease-1 73 Activities
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Associated Targets(non-human)
Tripartite terminase subunit 3 246 Activities
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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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Properties
| Molecular Weight: 246.22 | Molecular Weight (Monoisotopic): 246.0641 | AlogP: 0.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.28 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.56 | CX Basic pKa: | CX LogP: 1.11 | CX LogD: -0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.43 |
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] |
| 2. He T, Edwards TC, Xie J, Aihara H, Geraghty RJ, Wang Z.. (2022) 4,5-Dihydroxypyrimidine Methyl Carboxylates, Carboxylic Acids, and Carboxamides as Inhibitors of Human Cytomegalovirus pUL89 Endonuclease., 65 (7.0): [PMID:35377638] [10.1021/acs.jmedchem.2c00203] |
Source
Source(1):