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(3R,4R,5S)-4-acetamido-5-amino-N-((1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxamide

ID: ALA4591238

Chembl Id: CHEMBL4591238

PubChem CID: 155568552

Max Phase: Preclinical

Molecular Formula: C24H32ClFN6O3

Molecular Weight: 507.01

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(F)cc3Cl)nn2)C[C@H](N)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C24H32ClFN6O3/c1-4-19(5-2)35-22-9-16(8-21(27)23(22)29-14(3)33)24(34)28-11-18-13-32(31-30-18)12-15-6-7-17(26)10-20(15)25/h6-7,9-10,13,19,21-23H,4-5,8,11-12,27H2,1-3H3,(H,28,34)(H,29,33)/t21-,22+,23+/m0/s1

Standard InChI Key:  MJWQFGIMIBRDHA-YTFSRNRJSA-N

Alternative Forms

  1. Parent:

    ALA4591238

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Associated Targets(non-human)

NA Neuraminidase (1107 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NA Neuraminidase (149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 507.01Molecular Weight (Monoisotopic): 506.2208AlogP: 2.47#Rotatable Bonds: 10
Polar Surface Area: 124.16Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.58CX Basic pKa: 9.11CX LogP: 2.17CX LogD: 0.47
Aromatic Rings: 2Heavy Atoms: 35QED Weighted: 0.45Np Likeness Score: -0.92

References

1. Ju H, Xiu S, Ding X, Shang M, Jia R, Huang B, Zhan P, Liu X..  (2020)  Discovery of novel 1,2,3-triazole oseltamivir derivatives as potent influenza neuraminidase inhibitors targeting the 430-cavity.,  187  [PMID:31835169] [10.1016/j.ejmech.2019.111940]

Source