12-Mercaptododecyl-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside

ID: ALA1669628

PubChem CID: 53324865

Max Phase: Preclinical

Molecular Formula: C24H46O11S

Molecular Weight: 542.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C24H46O11S/c25-13-15-17(27)18(28)20(30)24(33-15)35-22-16(14-26)34-23(21(31)19(22)29)32-11-9-7-5-3-1-2-4-6-8-10-12-36/h15-31,36H,1-14H2/t15-,16-,17+,18+,19-,20-,21-,22-,23-,24?/m1/s1

Standard InChI Key:  QMFGBEZGNANPPC-VIKDOMDASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1669628

   12-Mercaptododecyl-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside

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: 542.69

Molecular Weight (Monoisotopic): 542.2761

AlogP: -0.54

#Rotatable Bonds: 17

Polar Surface Area: 178.53

Molecular Species: NEUTRAL

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.19

CX Basic pKa: ┄

CX LogP: 0.63

CX LogD: 0.63

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.09

Np Likeness Score: 1.45

References

1. Murakami T, Yoshioka K, Sato Y, Tanaka M, Niwa O, Yabuki S..  (2011)  Synthesis and galectin-binding activities of mercaptododecyl glycosides containing a terminal β-galactosyl group.,  21  (4): [PMID:21237642] [10.1016/j.bmcl.2010.12.049]

Source

Source(1):

• Scientific Literature