(3R,4R,5S)-4-acetamido-5-acetamido-3-(pentan-3-yloxy)cyclohex-1-enecarboxylic acid

ID: ALA4295229

Chembl Id: CHEMBL4295229

PubChem CID: 145993633

Max Phase: Preclinical

Molecular Formula: C16H26N2O5

Molecular Weight: 326.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H26N2O5/c1-5-12(6-2)23-14-8-11(16(21)22)7-13(17-9(3)19)15(14)18-10(4)20/h8,12-15H,5-7H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1

Standard InChI Key:  IOVLJLFEXFRWGR-RRFJBIMHSA-N

Alternative Forms

1. Parent:

   

   ALA4295229

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.39

Molecular Weight (Monoisotopic): 326.1842

AlogP: 0.98

#Rotatable Bonds: 7

Polar Surface Area: 104.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.39

CX Basic pKa: ┄

CX LogP: 0.25

CX LogD: -2.65

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: 0.94

References

1. Wang K, Yang F, Wang L, Liu K, Sun L, Lin B, Hu Y, Wang B, Cheng M, Tian Y..  (2017)  Synthesis and biological evaluation of NH2-acyl oseltamivir analogues as potent neuraminidase inhibitors.,  141  [PMID:29107426] [10.1016/j.ejmech.2017.10.004]

Source

Source(1):

• Scientific Literature