5-(2-Methyl)hexanamido(S/R)-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid

ID: ALA4472555

Chembl Id: CHEMBL4472555

PubChem CID: 154607945

Max Phase: Preclinical

Molecular Formula: C16H27NO8

Molecular Weight: 361.39

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H27NO8/c1-3-4-5-8(2)15(22)17-12-9(19)6-11(16(23)24)25-14(12)13(21)10(20)7-18/h6,8-10,12-14,18-21H,3-5,7H2,1-2H3,(H,17,22)(H,23,24)/t8?,9-,10+,12+,13+,14+/m0/s1

Standard InChI Key:  OTYWHCXEOLBOGV-IKMLQTDZSA-N

Alternative Forms

1. Parent:

   

   ALA4472555

   ---

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: 361.39

Molecular Weight (Monoisotopic): 361.1737

AlogP: -1.26

#Rotatable Bonds: 9

Polar Surface Area: 156.55

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: -1.11

CX LogD: -4.53

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.30

Np Likeness Score: 1.32

References

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

Source

Source(1):

• Patent Bioactivity Data