5-(2-Methyl)hexanamido(S/R)-9-acetanamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galactonon-2-enonic acid

ID: ALA4453020

Chembl Id: CHEMBL4453020

PubChem CID: 154607952

Max Phase: Preclinical

Molecular Formula: C18H30N2O8

Molecular Weight: 402.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(C)=O)OC(C(=O)O)=C[C@@H]1O

Standard InChI:  InChI=1S/C18H30N2O8/c1-4-5-6-9(2)17(25)20-14-11(22)7-13(18(26)27)28-16(14)15(24)12(23)8-19-10(3)21/h7,9,11-12,14-16,22-24H,4-6,8H2,1-3H3,(H,19,21)(H,20,25)(H,26,27)/t9?,11-,12+,14+,15+,16+/m0/s1

Standard InChI Key:  JPVQMZNIQVEWTK-CSDXBVQQSA-N

Alternative Forms

1. Parent:

   

   ALA4453020

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.44

Molecular Weight (Monoisotopic): 402.2002

AlogP: -1.12

#Rotatable Bonds: 10

Polar Surface Area: 165.42

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.26

CX Basic pKa:

CX LogP: -1.40

CX LogD: -4.83

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: 1.06

References

1.  (2018)  Methods of preventing or treating atherosclerosis with inhibitors of specific isoenzymes of human neuraminidase, 

Source

Source(1):

• Patent Bioactivity Data