ID: ALA2029101

Max Phase: Preclinical

Molecular Formula: C32H44N2O15S

Molecular Weight: 728.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS[C@H]1O[C@@H](COC2O[C@@H](OC([C@H](O)CO)[C@H](O)[C@@H](NC(C)=O)C(C)=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1O

Standard InChI:  InChI=1S/C32H44N2O15S/c1-13(36)20(33-14(2)37)23(40)28(18(38)11-35)48-31-27(44)25(42)26(43)30(49-31)46-12-19-22(39)21(24(41)32(47-19)50-3)34-29(45)17-9-8-15-6-4-5-7-16(15)10-17/h4-10,18-28,30-32,35,38-44H,11-12H2,1-3H3,(H,33,37)(H,34,45)/t18-,19+,20+,21-,22+,23-,24+,25+,26-,27-,28?,30?,31-,32-/m1/s1

Standard InChI Key:  SNVRMRHXVSCLRI-ZZFONJIPSA-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: 728.77

Molecular Weight (Monoisotopic): 728.2462

AlogP: -3.28

#Rotatable Bonds: 14

Polar Surface Area: 274.03

Molecular Species: NEUTRAL

HBA: 16

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.68

CX Basic pKa:

CX LogP: -2.73

CX LogD: -2.73

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: 0.71

References

1. Salameh BA, Leffler H, Nilsson UJ..  (2005)  3-(1,2,3-Triazol-1-yl)-1-thio-galactosides as small, efficient, and hydrolytically stable inhibitors of galectin-3.,  15  (14): [PMID:15963723] [10.1016/j.bmcl.2005.05.084]

Source

Source(1):

• Scientific Literature