Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

(3R,4R,5S)-4-Acetamido-5-((3-methoxybenzyl)amino)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic Acid

ID: ALA4281970

Chembl Id: CHEMBL4281970

PubChem CID: 145981541

Max Phase: Preclinical

Molecular Formula: C22H32N2O5

Molecular Weight: 404.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(OC)c2)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C22H32N2O5/c1-5-17(6-2)29-20-12-16(22(26)27)11-19(21(20)24-14(3)25)23-13-15-8-7-9-18(10-15)28-4/h7-10,12,17,19-21,23H,5-6,11,13H2,1-4H3,(H,24,25)(H,26,27)/t19-,20+,21+/m0/s1

Standard InChI Key:  OKRQXKYGFNZTAL-PWRODBHTSA-N

Alternative Forms

  1. Parent:

    ALA4281970

    ---

Associated Targets(non-human)

Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fibroblast (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NA Neuraminidase (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NA Neuraminidase (14 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NA Neuraminidase (126 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

Calculated Properties

Molecular Weight: 404.51Molecular Weight (Monoisotopic): 404.2311AlogP: 2.65#Rotatable Bonds: 10
Polar Surface Area: 96.89Molecular Species: ZWITTERIONHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 3.92CX Basic pKa: 8.71CX LogP: -0.05CX LogD: -0.06
Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.55Np Likeness Score: 0.42

References

1. Zhang J, Murugan NA, Tian Y, Bertagnin C, Fang Z, Kang D, Kong X, Jia H, Sun Z, Jia R, Gao P, Poongavanam V, Loregian A, Xu W, Ma X, Ding X, Huang B, Zhan P, Liu X..  (2018)  Structure-Based Optimization of N-Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant.,  61  (22): [PMID:30365885] [10.1021/acs.jmedchem.8b01065]

Source