(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

Alternative Forms

  1. Parent:

    ALA3357201

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Associated Targets(non-human)

NA Neuraminidase (159 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NA Neuraminidase (94 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 313.40Molecular Weight (Monoisotopic): 313.2002AlogP: 0.40#Rotatable Bonds: 7
Polar 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: -1.60
Aromatic 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]

Source