ID: ALA4070292

Max Phase: Preclinical

Molecular Formula: C36H52O20S2

Molecular Weight: 868.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](SCc3ccc(CS[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c4ccccc34)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C36H52O20S2/c37-7-17-21(41)23(43)27(47)33(51-17)55-31-19(9-39)53-35(29(49)25(31)45)57-11-13-5-6-14(16-4-2-1-3-15(13)16)12-58-36-30(50)26(46)32(20(10-40)54-36)56-34-28(48)24(44)22(42)18(8-38)52-34/h1-6,17-50H,7-12H2/t17-,18-,19-,20-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+/m1/s1

Standard InChI Key:  LFRRRAZEVRVKEH-ARQUTJHVSA-N

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: 868.93

Molecular Weight (Monoisotopic): 868.2493

AlogP: -5.45

#Rotatable Bonds: 14

Polar Surface Area: 338.60

Molecular Species: NEUTRAL

HBA: 22

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.87

CX Basic pKa:

CX LogP: -4.44

CX LogD: -4.44

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: 0.68

References

1. Kaltner H, Szabó T, Fehér K, André S, Balla S, Manning JC, Szilágyi L, Gabius HJ..  (2017)  Bivalent O-glycoside mimetics with S/disulfide/Se substitutions and aromatic core: Synthesis, molecular modeling and inhibitory activity on biomedically relevant lectins in assays of increasing physiological relevance.,  25  (12): [PMID:28483453] [10.1016/j.bmc.2017.04.011]

Source

Source(1):

• Scientific Literature