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ID: ALA3213938
Max Phase: Preclinical
Molecular Formula: C10H8F3N3O2
Molecular Weight: 259.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)C(=O)N/N=C/c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C10H8F3N3O2/c11-10(12,13)7-3-1-2-6(4-7)5-15-16-9(18)8(14)17/h1-5H,(H2,14,17)(H,16,18)/b15-5+
Standard InChI Key: VWDWHSBANWPALM-PJQLUOCWSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
DNA polymerase iota 116820 Activities
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Nuclear factor erythroid 2-related factor 2 95332 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: 259.19 | Molecular Weight (Monoisotopic): 259.0569 | AlogP: 0.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 0.47 | CX LogP: 1.14 | CX LogD: 1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.46 | Np Likeness Score: -1.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):