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Compounds
ALA3590186

(2R,2'R,3R,3'R,4S,4'S,5R,5'R,6R,6'R)-6,6'-(1,1'-(2S,2'S,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-(1,1'-((2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl)bis(1H-1,2,3-triazole-4,1-diyl))bis(4,5-dihydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-6,3-diyl)bis(1H-1,2,3-triazole-4,1-diyl))bis(methylene)bis(oxy)bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)

ID: ALA3590186

Chembl Id: CHEMBL3590186

PubChem CID: 73334631

Max Phase: Preclinical

Molecular Formula: C40H60N12O24

Molecular Weight: 1092.98

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: OC[C@H]1O[C@@H](OCc2cn([C@H]3[C@H](O)[C@@H](O)[C@H](c4cn([C@H]5[C@H](O)[C@@H](O)[C@H](n6cc([C@@H]7O[C@H](CO)[C@@H](n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@H]7O)nn6)O[C@@H]5CO)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI: InChI=1S/C40H60N12O24/c53-5-16-21(49-1-12(41-45-49)10-70-39-34(68)29(63)24(58)19(8-56)75-39)26(60)31(65)36(72-16)14-3-51(47-43-14)23-18(7-55)74-38(33(67)28(23)62)52-4-15(44-48-52)37-32(66)27(61)22(17(6-54)73-37)50-2-13(42-46-50)11-71-40-35(69)30(64)25(59)20(9-57)76-40/h1-4,16-40,53-69H,5-11H2/t16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-/m1/s1

Standard InChI Key: VSDJVODUXIZSKO-LYPAKNIXSA-N

Alternative Forms

Parent:

ALA3590186
(2r,3r,4s,5r,6r,2'r,3'r,4's,5'r,6'r)-2,2'-([(2r,3r,4s,5s,6s)-3,4-Dihydroxy-6-(Hydroxymethyl)tetrahydro-2h-Pyran-2,5-Diyl]bis{1h-1,2,3-Triazole-1,4-Diyl[(2s,3r,4s,5s,6s)-3,4-Dihydroxy-6-(Hydroxymethyl)tetrahydro-2h-Pyran-2,5-Diyl]-1h-1,2,3-Triazole-1,4-Diy

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: Small molecule	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: 1092.98	Molecular Weight (Monoisotopic): 1092.3843	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. Pera NP, Pieters RJ. (2014) Towards bacterial adhesion-based therapeutics and detection methods, 5 (8): [10.1039/C3MD00346A]
2. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039]
3. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A.. (2016) Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections., 59 (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698]

Source

Source(1):

Scientific Literature