6-O-(4-O-n-Dodecyl-but-2-yn-1-yl)-alpha-D-galactopyranose

ID: ALA2333730

Chembl Id: CHEMBL2333730

PubChem CID: 71653880

Max Phase: Preclinical

Molecular Formula: C22H40O7

Molecular Weight: 416.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOCC#CCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-14-27-15-12-13-16-28-17-18-19(23)20(24)21(25)22(26)29-18/h18-26H,2-11,14-17H2,1H3/t18-,19+,20+,21-,22+/m1/s1

Standard InChI Key:  PULCWWJRUSBGHA-CTWRKMMKSA-N

Alternative Forms

1. Parent:

   

   ALA2333730

   (2S,3R,4S,5R,6R)-6-(4-dodecoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol

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: 416.56

Molecular Weight (Monoisotopic): 416.2774

AlogP: 1.74

#Rotatable Bonds: 15

Polar Surface Area: 108.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.24

Np Likeness Score: 1.01

References

1. Chaveriat L, Gosselin I, Machut C, Martin P..  (2013)  Synthesis, surface tension properties and antibacterial activities of amphiphilic D-galactopyranose derivatives.,  62  [PMID:23353739] [10.1016/j.ejmech.2012.12.032]

Source

Source(1):

• Scientific Literature