ID: ALA511306

Max Phase: Preclinical

Molecular Formula: C21H35NO10S

Molecular Weight: 392.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CC.CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)O

Standard InChI:  InChI=1S/C15H20O10S.C6H15N/c1-8-3-5-9(6-4-8)14(18)24-12-11(17)10(7-16)23-15(22-2)13(12)25-26(19,20)21;1-4-7(5-2)6-3/h3-6,10-13,15-17H,7H2,1-2H3,(H,19,20,21);4-6H2,1-3H3/t10-,11+,12+,13+,15-;/m1./s1

Standard InChI Key:  OLICZMUVTJHDAV-GKFNKQJBSA-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: 392.38

Molecular Weight (Monoisotopic): 392.0777

AlogP: -0.57

#Rotatable Bonds: 6

Polar Surface Area: 148.82

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.89

CX Basic pKa:

CX LogP: -1.00

CX LogD: -1.60

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: 1.64

References

1. Oberg CT, Blanchard H, Leffler H, Nilsson UJ..  (2008)  Protein subtype-targeting through ligand epimerization: talose-selectivity of galectin-4 and galectin-8.,  18  (13): [PMID:18539029] [10.1016/j.bmcl.2008.05.066]

Source

Source(1):

• Scientific Literature