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(3R,4R,5S)-4-acetamido-5-amino-N-methoxy-3-(pentan-3-yloxy)cyclohex-1-enecarboxamide ID: ALA3357201
Chembl Id: CHEMBL3357201
PubChem CID: 118722031
Max Phase: Preclinical
Molecular Formula: C15H27N3O4
Molecular Weight: 313.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NOC)C[C@H](N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C15H27N3O4/c1-5-11(6-2)22-13-8-10(15(20)18-21-4)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,18,20)/t12-,13+,14+/m0/s1
Standard InChI Key: ZYHJMOZGMHULPA-BFHYXJOUSA-N
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
Calculated Properties Molecular Weight: 313.40Molecular Weight (Monoisotopic): 313.2002AlogP: 0.40#Rotatable Bonds: 7Polar Surface Area: 102.68Molecular Species: BASEHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.57CX Basic pKa: 9.36CX LogP: -0.63CX LogD: -1.60Aromatic Rings: ┄Heavy Atoms: 22QED Weighted: 0.59Np Likeness Score: 0.79
References 1. Hong BT, Chen CL, Fang JM, Tsai KC, Wang SY, Huang WI, Cheng YS, Wong CH.. (2014) Oseltamivir hydroxamate and acyl sulfonamide derivatives as influenza neuraminidase inhibitors., 22 (23): [PMID:25456388 ] [10.1016/j.bmc.2014.10.005 ]