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2-[3-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyridin-4-yl]acetamide ID: ALA451067
Max Phase: Preclinical
Molecular Formula: C12H15FN2O5
Molecular Weight: 286.26
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: NC(=O)Cc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)c1F
Standard InChI: InChI=1S/C12H15FN2O5/c13-11-6(3-9(14)18)1-2-15(12(11)19)10-4-7(17)8(5-16)20-10/h1-2,7-8,10,16-17H,3-5H2,(H2,14,18)/t7-,8+,10+/m0/s1
Standard InChI Key: MBYNVJBBRHALOC-QXFUBDJGSA-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: 286.26Molecular Weight (Monoisotopic): 286.0965AlogP: -1.34#Rotatable Bonds: 4Polar Surface Area: 114.78Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.89CX Basic pKa: CX LogP: -1.88CX LogD: -1.88Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.63Np Likeness Score: 0.49
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 ]
