Octyl beta-D-sulfoquinovopyranoside potassium salt

ID: ALA3819502

Chembl Id: CHEMBL3819502

PubChem CID: 127050324

Max Phase: Preclinical

Molecular Formula: C14H27KO8S

Molecular Weight: 356.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[K+]

Standard InChI:  InChI=1S/C14H28O8S.K/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20;/h10-17H,2-9H2,1H3,(H,18,19,20);/q;+1/p-1/t10-,11-,12+,13-,14-;/m1./s1

Standard InChI Key:  UNZAICYEFWKZKW-ABJJILNISA-M

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: 356.44

Molecular Weight (Monoisotopic): 356.1505

AlogP: 0.06

#Rotatable Bonds: 10

Polar Surface Area: 133.52

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.09

CX Basic pKa: ┄

CX LogP: 0.52

CX LogD: -1.85

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: 1.38

References

1. Costa B, Dangate M, Vetro M, Donvito G, Gabrielli L, Amigoni L, Cassinelli G, Lanzi C, Ceriani M, De Gioia L, Filippi G, Cipolla L, Zaffaroni N, Perego P, Colombo D..  (2016)  Synthetic sulfoglycolipids targeting the serine-threonine protein kinase Akt.,  24  (16): [PMID:27316541] [10.1016/j.bmc.2016.05.031]

Source

Source(1):

• Scientific Literature