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ID: ALA3617203
Max Phase: Preclinical
Molecular Formula: C10H8N2O3
Molecular Weight: 204.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccccc2)[nH]c(=O)n1O
Standard InChI: InChI=1S/C10H8N2O3/c13-9-6-8(11-10(14)12(9)15)7-4-2-1-3-5-7/h1-6,15H,(H,11,14)
Standard InChI Key: LHUAXJKEEHEXBJ-UHFFFAOYSA-N
Associated Targets(Human)
Flap endonuclease 1 12055 Activities
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 129 Activities
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Deoxyribonuclease-1 73 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: 204.19 | Molecular Weight (Monoisotopic): 204.0535 | AlogP: 0.44 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.09 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.55 | CX Basic pKa: | CX LogP: 0.44 | CX LogD: -1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.66 | Np Likeness Score: -0.30 |
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
Source(1):