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3-fluoro-4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-2-one ID: ALA490900
Max Phase: Preclinical
Molecular Formula: C10H12FNO5
Molecular Weight: 245.21
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=c1c(F)c(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1
Standard InChI: InChI=1S/C10H12FNO5/c11-9-5(14)1-2-12(10(9)16)8-3-6(15)7(4-13)17-8/h1-2,6-8,13-15H,3-4H2/t6-,7+,8+/m0/s1
Standard InChI Key: PKXGVWKVVBIBQC-XLPZGREQSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 245.21Molecular Weight (Monoisotopic): 245.0700AlogP: -0.67#Rotatable Bonds: 2Polar Surface Area: 91.92Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.55CX Basic pKa: CX LogP: -0.84CX LogD: -0.87Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.64Np Likeness Score: 0.96
References 1. Robins MJ, Yang H, Miranda K, Peterson MA, De Clercq E, Balzarini J.. (2009) Synthesis and biological evaluation of 3,3-difluoropyridine-2,4(1H,3H)-dione and 3-deaza-3-fluorouracil base and nucleoside derivatives., 52 (9): [PMID:19378989 ] [10.1021/jm900203h ]
