3,3'-Dideoxy-3,3'-bis-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2,2',4,4',6-penta-O-methyl-1,1'-sulfanediyl-di-beta-D-galactopyranoside

ID: ALA5208259

PubChem CID: 168294373

Max Phase: Preclinical

Molecular Formula: C33H40F2N6O8S

Molecular Weight: 718.78

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](OC)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2OC)[C@H](OC)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OC

Standard InChI: InChI=1S/C33H40F2N6O8S/c1-43-17-25-29(45-3)27(41-15-23(37-39-41)19-9-7-11-21(35)13-19)31(47-5)33(49-25)50-32-30(46-4)26(28(44-2)24(16-42)48-32)40-14-22(36-38-40)18-8-6-10-20(34)12-18/h6-15,24-33,42H,16-17H2,1-5H3/t24-,25-,26+,27+,28+,29+,30-,31-,32+,33+/m1/s1

Standard InChI Key: FMIROIJNGHURPL-XCXSCKOOSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 718.78	Molecular Weight (Monoisotopic): 718.2596	AlogP: 3.15	#Rotatable Bonds: 13
Polar Surface Area: 146.26	Molecular Species: NEUTRAL	HBA: 15	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 0.05	CX LogP: 4.26	CX LogD: 4.26
Aromatic Rings: 4	Heavy Atoms: 50	QED Weighted: 0.22	Np Likeness Score: -0.12

References

1. Zetterberg FR, MacKinnon A, Brimert T, Gravelle L, Johnsson RE, Kahl-Knutson B, Leffler H, Nilsson UJ, Pedersen A, Peterson K, Roper JA, Schambye H, Slack RJ, Tantawi S.. (2022) Discovery and Optimization of the First Highly Effective and Orally Available Galectin-3 Inhibitors for Treatment of Fibrotic Disease., 65 (19.0): [PMID:36154172] [10.1021/acs.jmedchem.2c00660]

3,3'-Dideoxy-3,3'-bis-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2,2',4,4',6-penta-O-methyl-1,1'-sulfanediyl-di-beta-D-galactopyranoside

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source