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Compounds
ALA4519227

Bis-3,3'-[(7-methoxy-2H-1-benzopyran-2-on-3-yl]-1,1'-sulfanediyl-di-beta-D-galactopyranoside

ID: ALA4519227

Chembl Id: CHEMBL4519227

PubChem CID: 71666586

Max Phase: Preclinical

Molecular Formula: C34H38O16S

Molecular Weight: 734.73

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2cc(CO[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](OCc5cc6ccc(OC)cc6oc5=O)[C@H]4O)[C@@H]3O)c(=O)oc2c1

Standard InChI: InChI=1S/C34H38O16S/c1-43-19-5-3-15-7-17(31(41)47-21(15)9-19)13-45-29-25(37)23(11-35)49-33(27(29)39)51-34-28(40)30(26(38)24(12-36)50-34)46-14-18-8-16-4-6-20(44-2)10-22(16)48-32(18)42/h3-10,23-30,33-40H,11-14H2,1-2H3/t23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1

Standard InChI Key: DNOXSHLEGBCFLX-JBKGHAIWSA-N

Alternative Forms

Parent:

ALA4519227
3-[[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(7-methoxy-2-oxochromen-3-yl)methoxy]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]-7-methoxychromen-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

LGALS4 Tchem Galectin-4 (139 Activities)

Discover Target: LGALS4

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: 734.73	Molecular Weight (Monoisotopic): 734.1881	AlogP: 0.00	#Rotatable Bonds: 12
Polar Surface Area: 237.18	Molecular Species: NEUTRAL	HBA: 17	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.29	CX Basic pKa: ┄	CX LogP: -0.58	CX LogD: -0.58
Aromatic Rings: 4	Heavy Atoms: 51	QED Weighted: 0.11	Np Likeness Score: 0.52

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