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3,3-difluoro-4-hydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyridin-2-one ID: ALA522942
Max Phase: Preclinical
Molecular Formula: C11H15F2NO5
Molecular Weight: 279.24
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC1(O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)C1(F)F
Standard InChI: InChI=1S/C11H15F2NO5/c1-10(18)2-3-14(9(17)11(10,12)13)8-4-6(16)7(5-15)19-8/h2-3,6-8,15-16,18H,4-5H2,1H3/t6-,7+,8+,10?/m0/s1
Standard InChI Key: FLNLQLXHUITXQM-ZYPUDGPYSA-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: 279.24Molecular Weight (Monoisotopic): 279.0918AlogP: -0.80#Rotatable Bonds: 2Polar Surface Area: 90.23Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.89CX Basic pKa: CX LogP: -0.81CX LogD: -0.81Aromatic Rings: 0Heavy Atoms: 19QED Weighted: 0.62Np Likeness Score: 1.39
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 ]
