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(3R,4R,5S)-4-acetamido-5-amino-N-(butylsulfonyl)-3-(pentan-3-yloxy)cyclohex-1-enecarboxamide

ID: ALA3357209

Chembl Id: CHEMBL3357209

PubChem CID: 118722039

Max Phase: Preclinical

Molecular Formula: C18H33N3O5S

Molecular Weight: 403.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCS(=O)(=O)NC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1

Standard InChI:  InChI=1S/C18H33N3O5S/c1-5-8-9-27(24,25)21-18(23)13-10-15(19)17(20-12(4)22)16(11-13)26-14(6-2)7-3/h11,14-17H,5-10,19H2,1-4H3,(H,20,22)(H,21,23)/t15-,16+,17+/m0/s1

Standard InChI Key:  FJQSAGQDEPZFSQ-GVDBMIGSSA-N

Alternative Forms

  1. Parent:

    ALA3357209

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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

Calculated Properties

Molecular Weight: 403.55Molecular Weight (Monoisotopic): 403.2141AlogP: 0.97#Rotatable Bonds: 10
Polar Surface Area: 127.59Molecular Species: ZWITTERIONHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 4.06CX Basic pKa: 9.28CX LogP: -0.30CX LogD: -0.30
Aromatic Rings: Heavy Atoms: 27QED Weighted: 0.50Np Likeness Score: 0.38

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