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Compounds
ALA5175379

(2R,3R,4S,5R,6R)-2-[3-[1-[2-[4-[(2S,3R,4S,5S,6S)-5-[4-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[4-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxypropyl]triazol-1-yl]tetrahydropyran-2-yl]triazol-1-yl]-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]triazol-1-yl]ethyl]triazol-4-yl]propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

ID: ALA5175379

Chembl Id: CHEMBL5175379

PubChem CID: 168272049

Max Phase: Preclinical

Molecular Formula: C40H62N12O20

Molecular Weight: 1031.00

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: OC[C@H]1O[C@@H](OCCCc2cn(CCn3cc([C@@H]4O[C@H](CO)[C@@H](n5cc([C@@H]6O[C@H](CO)[C@@H](n7cc(CCCO[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)nn7)[C@H](O)[C@H]6O)nn5)[C@H](O)[C@H]4O)nn3)nn2)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI: InChI=1S/C40H62N12O20/c53-13-21-25(51-10-18(42-47-51)4-2-8-68-40-36(66)32(62)28(58)24(16-56)72-40)29(59)34(64)38(70-21)20-12-52(48-44-20)26-22(14-54)69-37(33(63)30(26)60)19-11-50(46-43-19)6-5-49-9-17(41-45-49)3-1-7-67-39-35(65)31(61)27(57)23(15-55)71-39/h9-12,21-40,53-66H,1-8,13-16H2/t21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1

Standard InChI Key: WZVVTXUTPMAVGI-BKWQARTDSA-N

Alternative Forms

Parent:

ALA5175379
---

Associated Targets(non-human)

lecA PA-I galactophilic lectin (65 Activities)

Discover Target: lecA

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:	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: 1031.00	Molecular Weight (Monoisotopic): 1030.4203	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039]

Source

Source(1):

Scientific Literature