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ID: ALA3604366
Max Phase: Preclinical
Molecular Formula: C13H17FN4O3
Molecular Weight: 296.30
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Nc1nc(F)cc2c1ncn2[C@@H]1C[C@H](CCO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H17FN4O3/c14-9-4-7-10(13(15)17-9)16-5-18(7)8-3-6(1-2-19)11(20)12(8)21/h4-6,8,11-12,19-21H,1-3H2,(H2,15,17)/t6-,8+,11+,12-/m0/s1
Standard InChI Key: MQEKZBUJDUBSPS-WEPFQVLXSA-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: 296.30Molecular Weight (Monoisotopic): 296.1285AlogP: -0.18#Rotatable Bonds: 3Polar Surface Area: 117.42Molecular Species: NEUTRALHBA: 7HBD: 4#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.36CX Basic pKa: 3.76CX LogP: -0.85CX LogD: -0.85Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.58Np Likeness Score: 0.70
References 1. Liu C, Chen Q, Gorden JD, Schneller SW.. (2015) 2- and 3-Fluoro-3-deazaneplanocins, 2-fluoro-3-deazaaristeromycins, and 3-methyl-3-deazaneplanocin: Synthesis and antiviral properties., 23 (17): [PMID:26260336 ] [10.1016/j.bmc.2015.07.039 ]
