ID: ALA3215362

Max Phase: Preclinical

Molecular Formula: C40H75NNa2O14S2

Molecular Weight: 860.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]

Standard InChI:  InChI=1S/C40H77NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)33(41-36(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-52-40-39(55-57(49,50)51)38(45)37(44)35(54-40)32-53-56(46,47)48;;/h27,29,33-35,37-40,42,44-45H,3-26,28,30-32H2,1-2H3,(H,41,43)(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2/b29-27+;;/t33-,34+,35-,37+,38-,39-,40+;;/m0../s1

Standard InChI Key:  YKYSLDLGGAGJQN-VPTZOFOHSA-L

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

Properties

Molecular Weight: 860.18

Molecular Weight (Monoisotopic): 859.4785

AlogP: 7.04

#Rotatable Bonds: 37

Polar Surface Area: 235.45

Molecular Species: ACID

HBA: 12

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -2.46

CX Basic pKa:

CX LogP: 5.34

CX LogD: 4.45

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.02

Np Likeness Score: 1.16

References

1. Marinier A, Martel A, Banville J, Bachand C, Remillard R, Lapointe P, Turmel B, Menard M, Harte WE, Wright JJ, Todderud G, Tramposch KM, Bajorath J, Hollenbaugh D, Aruffo A..  (1997)  Sulfated galactocerebrosides as potential antiinflammatory agents.,  40  (20): [PMID:9379443] [10.1021/jm9606960]

Source

Source(1):

• Scientific Literature