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(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-methyltetrahydro-2H-pyran-3,4,5-triol

ID: ALA3800313

Chembl Id: CHEMBL3800313

PubChem CID: 59974145

Max Phase: Preclinical

Molecular Formula: C7H14O5

Molecular Weight: 178.18

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI: InChI=1S/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1

Standard InChI Key: VUWMDLRKEQUSPZ-CQOGJGKDSA-N

Parent:

ALA3800313
(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol

Lectin (32 Activities)

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

lecB Fucose-binding lectin PA-IIL (188 Activities)

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

lecA PA-I galactophilic lectin (65 Activities)

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

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

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

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

Molecular Weight: 178.18	Molecular Weight (Monoisotopic): 178.0841	AlogP: -2.15	#Rotatable Bonds: 1
Polar Surface Area: 90.15	Molecular Species: NEUTRAL	HBA: 5	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.61	CX Basic pKa: ┄	CX LogP: -2.15	CX LogD: -2.15
Aromatic Rings: ┄	Heavy Atoms: 12	QED Weighted: 0.37	Np Likeness Score: 2.65

1. Beshr G, Sommer R, Hauck D, Siebert DCB, Hofmann A, Imberty A, Titz A. (2016) Development of a competitive binding assay for the Burkholderia cenocepacia lectin BC2L-A and structure activity relationship of natural and synthetic inhibitors, 7 (3): [10.1039/C5MD00557D]
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]

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