ID: ALA488847

Max Phase: Preclinical

Molecular Formula: C23H26O8

Molecular Weight: 430.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1

Standard InChI:  InChI=1S/C23H26O8/c1-13-4-8-15(9-5-13)21(26)30-19-18(25)17(12-24)29-23(28-3)20(19)31-22(27)16-10-6-14(2)7-11-16/h4-11,17-20,23-25H,12H2,1-3H3/t17-,18+,19+,20+,23-/m1/s1

Standard InChI Key:  VTLZXLJCUXDFIK-YCNIMBIBSA-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: 430.45

Molecular Weight (Monoisotopic): 430.1628

AlogP: 1.78

#Rotatable Bonds: 6

Polar Surface Area: 111.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.01

CX Basic pKa:

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: 1.08

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