(3R,4R,5S)-4-Acetamido-5-((2-(furan-2-ylmethoxy)benzyl)-amino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylic Acid

ID: ALA3342481

Chembl Id: CHEMBL3342481

PubChem CID: 118716495

Max Phase: Preclinical

Molecular Formula: C26H34N2O6

Molecular Weight: 470.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OCc2ccco2)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C26H34N2O6/c1-4-20(5-2)34-24-14-19(26(30)31)13-22(25(24)28-17(3)29)27-15-18-9-6-7-11-23(18)33-16-21-10-8-12-32-21/h6-12,14,20,22,24-25,27H,4-5,13,15-16H2,1-3H3,(H,28,29)(H,30,31)/t22-,24+,25+/m0/s1

Standard InChI Key:  AQEDHLQMBLGFJJ-ICDZXHCJSA-N

Alternative Forms

1. Parent:

   

   ALA3342481

   ---

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: 470.57

Molecular Weight (Monoisotopic): 470.2417

AlogP: 3.81

#Rotatable Bonds: 12

Polar Surface Area: 110.03

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.88

CX Basic pKa: 8.30

CX LogP: 0.74

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: 0.00

References

1. Xie Y, Xu D, Huang B, Ma X, Qi W, Shi F, Liu X, Zhang Y, Xu W..  (2014)  Discovery of N-substituted oseltamivir derivatives as potent and selective inhibitors of H5N1 influenza neuraminidase.,  57  (20): [PMID:25255388] [10.1021/jm500892k]

Source

Source(1):

• Scientific Literature