5-Pentanamido-9-(4-biphenyl)-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid

ID: ALA4440333

Chembl Id: CHEMBL4440333

PubChem CID: 155514496

Max Phase: Preclinical

Molecular Formula: C26H31NO7

Molecular Weight: 469.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cc2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O

Standard InChI:  InChI=1S/C26H31NO7/c1-2-3-9-22(30)27-23-19(28)15-21(26(32)33)34-25(23)24(31)20(29)14-16-10-12-18(13-11-16)17-7-5-4-6-8-17/h4-8,10-13,15,19-20,23-25,28-29,31H,2-3,9,14H2,1H3,(H,27,30)(H,32,33)/t19-,20+,23+,24+,25+/m0/s1

Standard InChI Key:  ZOXNYSXLQIMQCW-CSTDLZQWSA-N

Alternative Forms

1. Parent:

   

   ALA4440333

   ---

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: 469.53

Molecular Weight (Monoisotopic): 469.2101

AlogP: 2.02

#Rotatable Bonds: 10

Polar Surface Area: 136.32

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.34

CX Basic pKa:

CX LogP: 2.25

CX LogD: -1.16

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: 0.57

References

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

Source

Source(1):

• Patent Bioactivity Data