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ID: ALA3753637
Max Phase: Preclinical
Molecular Formula: C12H14N4O3
Molecular Weight: 262.27
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Nc1nccc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5-6,10-11,17-19H,4H2,(H2,13,14)/t6-,10-,11+/m1/s1
Standard InChI Key: PCJCKCSFBICBNZ-PFZYVWIYSA-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: 262.27Molecular Weight (Monoisotopic): 262.1066AlogP: -0.80#Rotatable Bonds: 2Polar Surface Area: 117.42Molecular Species: NEUTRALHBA: 7HBD: 4#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.06CX Basic pKa: 6.73CX LogP: -2.13CX LogD: -2.21Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.56Np Likeness Score: 0.72
References 1. Liu C, Chen Q, Schneller SW.. (2016) Enantiomeric 3-deaza-1',6'-isoneplanocin and its 3-bromo analogue: Synthesis by the Ullmann reaction and their antiviral properties., 26 (3): [PMID:26750250 ] [10.1016/j.bmcl.2015.12.061 ]
