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(3R,4R,5S)-4-acetamido-5-guanidino-3-(pentan-3-yloxy)-N-(trifluoromethylsulfonyl)cyclohex-1-enecarboxamide ID: ALA3357212
Chembl Id: CHEMBL3357212
PubChem CID: 118722042
Max Phase: Preclinical
Molecular Formula: C16H26F3N5O5S
Molecular Weight: 457.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)NS(=O)(=O)C(F)(F)F)C[C@H](NC(=N)N)[C@H]1NC(C)=O
Standard InChI: InChI=1S/C16H26F3N5O5S/c1-4-10(5-2)29-12-7-9(14(26)24-30(27,28)16(17,18)19)6-11(23-15(20)21)13(12)22-8(3)25/h7,10-13H,4-6H2,1-3H3,(H,22,25)(H,24,26)(H4,20,21,23)/t11-,12+,13+/m0/s1
Standard InChI Key: FOEAWVQTXZTPBB-YNEHKIRRSA-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: 457.48Molecular Weight (Monoisotopic): 457.1607AlogP: 0.21#Rotatable Bonds: 8Polar Surface Area: 163.47Molecular Species: ZWITTERIONHBA: 6HBD: 5#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.14CX Basic pKa: 11.57CX LogP: 0.62CX LogD: 0.62Aromatic Rings: ┄Heavy Atoms: 30QED Weighted: 0.26Np Likeness Score: 0.28
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 ]