6-O-(p O-n-Dodecyl-phen-1-yl)-alpha-D-galactopyranose

ID: ALA2333731

Chembl Id: CHEMBL2333731

PubChem CID: 71653881

Max Phase: Preclinical

Molecular Formula: C24H40O7

Molecular Weight: 440.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOc1ccc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-16-29-18-12-14-19(15-13-18)30-17-20-21(25)22(26)23(27)24(28)31-20/h12-15,20-28H,2-11,16-17H2,1H3/t20-,21+,22+,23-,24+/m1/s1

Standard InChI Key:  ZUYGLOGPLKSKON-BAHGYDIPSA-N

Alternative Forms

1. Parent:

   

   ALA2333731

   (2S,3R,4S,5R,6R)-6-[(4-dodecoxyphenoxy)methyl]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: 440.58

Molecular Weight (Monoisotopic): 440.2774

AlogP: 3.17

#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: 4.12

CX LogD: 4.12

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: 0.85

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