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ID: ALA3617197
Max Phase: Preclinical
Molecular Formula: C14H11N3O3
Molecular Weight: 269.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2cc(Nc3ccccc3)ccc2c(=O)n1O
Standard InChI: InChI=1S/C14H11N3O3/c18-13-11-7-6-10(15-9-4-2-1-3-5-9)8-12(11)16-14(19)17(13)20/h1-8,15,20H,(H,16,19)
Standard InChI Key: AURWPQNSZSXFNS-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: 269.26 | Molecular Weight (Monoisotopic): 269.0800 | AlogP: 1.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.12 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.32 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.76 |
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):