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

ID: ALA4558105

Chembl Id: CHEMBL4558105

PubChem CID: 155020447

Max Phase: Preclinical

Molecular Formula: C19H32N2O8

Molecular Weight: 416.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(CC)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/C19H32N2O8/c1-4-6-7-11(5-2)18(26)21-15-12(23)8-14(19(27)28)29-17(15)16(25)13(24)9-20-10(3)22/h8,11-13,15-17,23-25H,4-7,9H2,1-3H3,(H,20,22)(H,21,26)(H,27,28)/t11?,12-,13+,15+,16+,17+/m0/s1

Standard InChI Key:  RJJWXGACDFUDMH-DXJFIHPOSA-N

Alternative Forms

1. Parent:

   

   ALA4558105

   ---

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: 416.47

Molecular Weight (Monoisotopic): 416.2159

AlogP: -0.73

#Rotatable Bonds: 11

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: 3.20

CX Basic pKa:

CX LogP: -0.95

CX LogD: -4.40

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.26

Np Likeness Score: 0.92

References

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

Source

Source(1):

• Patent Bioactivity Data