12-Mercaptododecyl-beta-D-galactopyranosyl-(1->4)-2-deoxy-alpha-D-arabino-hexopyranoside

ID: ALA1669630

PubChem CID: 53316935

Max Phase: Preclinical

Molecular Formula: C24H46O10S

Molecular Weight: 526.69

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H46O10S/c25-14-17-20(28)21(29)22(30)24(33-17)34-23-16(27)13-19(32-18(23)15-26)31-11-9-7-5-3-1-2-4-6-8-10-12-35/h16-30,35H,1-15H2/t16-,17-,18-,19+,20+,21+,22-,23+,24+/m1/s1

Standard InChI Key:  XDAYRUFVBXUGIK-XMODHHRKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1669630

   12-Mercaptododecyl-beta-D-galactopyranosyl-(1->4)-2-deoxy-alpha-D-arabino-hexopyranoside

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: 526.69

Molecular Weight (Monoisotopic): 526.2812

AlogP: 0.49

#Rotatable Bonds: 17

Polar Surface Area: 158.30

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.20

CX Basic pKa: ┄

CX LogP: 1.54

CX LogD: 1.53

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: 1.64

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