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ID: ALA2368781
Max Phase: Preclinical
Molecular Formula: C10H11F3N2O5
Molecular Weight: 296.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1C(F)F
Standard InChI: InChI=1S/C10H11F3N2O5/c11-5-6(17)4(2-16)20-9(5)15-1-3(7(12)13)8(18)14-10(15)19/h1,4-7,9,16-17H,2H2,(H,14,18,19)/t4-,5+,6-,9-/m1/s1
Standard InChI Key: JURCDKOMRODTHK-FMDIHHLLSA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
Thymidylate synthase 842 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 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: 296.20 | Molecular Weight (Monoisotopic): 296.0620 | AlogP: -0.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.94 | CX Basic pKa: | CX LogP: -1.25 | CX LogD: -1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: 0.32 |
References
| 1. Matulic-Adamic J, Takahashi K, Chou TC, Gadler H, Price RW, Reddy AR, Kalman TI, Watanabe KA.. (1988) Nucleosides. 150. Synthesis and some biological properties of 5-monofluoromethyl, 5-difluoromethyl, and 5-trifluoromethyl derivatives of 2'-deoxyuridine and 2'-deoxy-2'-fluoro-beta-D-arabinofuranosyluracil., 31 (8): [PMID:2840503] [10.1021/jm00403a026] |
Source
Source(1):