JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA4588244

Bis-3,3'-[(6-chloro-2H-1-benzopyran-2-on-3-yl]-1,1'-sulfanediyldi-beta-D-galactopyranoside

ID: ALA4588244

Chembl Id: CHEMBL4588244

PubChem CID: 117690143

Max Phase: Preclinical

Molecular Formula: C32H32Cl2O14S

Molecular Weight: 743.57

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1oc2ccc(Cl)cc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4cc(Cl)ccc4oc3=O)[C@H]2O)[C@@H]1O

Standard InChI: InChI=1S/C32H32Cl2O14S/c33-17-1-3-19-13(7-17)5-15(29(41)45-19)11-43-27-23(37)21(9-35)47-31(25(27)39)49-32-26(40)28(24(38)22(10-36)48-32)44-12-16-6-14-8-18(34)2-4-20(14)46-30(16)42/h1-8,21-28,31-32,35-40H,9-12H2/t21-,22-,23+,24+,25-,26-,27+,28+,31+,32+/m1/s1

Standard InChI Key: BTNQLEWIFJCYPT-PBGHOUHASA-N

Alternative Forms

Parent:

ALA4588244
6-chloro-3-[[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-[(6-chloro-2-oxochromen-3-yl)methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]chromen-2-one

Associated Targets(Human)

LGALS1 Tchem Galectin-1 (387 Activities)

Discover Target: LGALS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LGALS3 Tchem Galectin-3 (545 Activities)

Discover Target: LGALS3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LGALS8 Tchem Galectin-8 (303 Activities)

Discover Target: LGALS8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LGALS9 Tchem Galectin-9 (186 Activities)

Discover Target: LGALS9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Lgals7 Galectin-7 (4 Activities)

Discover Target: Lgals7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 743.57	Molecular Weight (Monoisotopic): 742.0890	AlogP: 1.29	#Rotatable Bonds: 10
Polar Surface Area: 218.72	Molecular Species: NEUTRAL	HBA: 15	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.29	CX Basic pKa: ┄	CX LogP: 0.95	CX LogD: 0.95
Aromatic Rings: 4	Heavy Atoms: 49	QED Weighted: 0.13	Np Likeness Score: 0.35

References

1. Rajput VK, MacKinnon A, Mandal S, Collins P, Blanchard H, Leffler H, Sethi T, Schambye H, Mukhopadhyay B, Nilsson UJ.. (2016) A Selective Galactose-Coumarin-Derived Galectin-3 Inhibitor Demonstrates Involvement of Galectin-3-glycan Interactions in a Pulmonary Fibrosis Model., 59 (17): [PMID:27500311] [10.1021/acs.jmedchem.6b00957]

Source

Source(1):

Scientific Literature