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(3R,4R,5S)-5-(((9H-Fluoren-2-yl)methyl)amino)-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic Acid

ID: ALA5207634

Chembl Id: CHEMBL5207634

PubChem CID: 168295907

Max Phase: Preclinical

Molecular Formula: C28H34N2O4

Molecular Weight: 462.59

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3c(c2)Cc2ccccc2-3)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C28H34N2O4/c1-4-22(5-2)34-26-15-21(28(32)33)14-25(27(26)30-17(3)31)29-16-18-10-11-24-20(12-18)13-19-8-6-7-9-23(19)24/h6-12,15,22,25-27,29H,4-5,13-14,16H2,1-3H3,(H,30,31)(H,32,33)/t25-,26+,27+/m0/s1

Standard InChI Key:  MNTXCHSEGWLZKU-OYUWMTPXSA-N

Alternative Forms

  1. Parent:

    ALA5207634

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Associated Targets(non-human)

NA Neuraminidase (1107 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDCK (10148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 462.59Molecular Weight (Monoisotopic): 462.2519AlogP: 4.21#Rotatable Bonds: 9
Polar Surface Area: 87.66Molecular Species: ZWITTERIONHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 4.12CX Basic pKa: 8.80CX LogP: 1.88CX LogD: 1.87
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.44Np Likeness Score: 0.43

References

1. Ju H, Murugan NA, Hou L, Li P, Guizzo L, Zhang Y, Bertagnin C, Kong X, Kang D, Jia R, Ma X, Du R, Poongavanam V, Loregian A, Huang B, Liu X, Zhan P..  (2021)  Identification of C5-NH2 Modified Oseltamivir Derivatives as Novel Influenza Neuraminidase Inhibitors with Highly Improved Antiviral Activities and Favorable Druggability.,  64  (24.0): [PMID:34735766] [10.1021/acs.jmedchem.1c01366]

Source