(2R,3R,4S,5R,6R)-4-(3,4-dimethylanilino)-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,5-diol

ID: ALA4447935

Chembl Id: CHEMBL4447935

PubChem CID: 155519777

Max Phase: Preclinical

Molecular Formula: C15H23NO5

Molecular Weight: 297.35

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2ccc(C)c(C)c2)[C@H]1O

Standard InChI:  InChI=1S/C15H23NO5/c1-8-4-5-10(6-9(8)2)16-12-13(18)11(7-17)21-15(20-3)14(12)19/h4-6,11-19H,7H2,1-3H3/t11-,12+,13+,14-,15-/m1/s1

Standard InChI Key:  NKAZGFSURNKAOL-GZBLMMOJSA-N

Alternative Forms

  1. Parent:

    ALA4447935

    ---

Associated Targets(Human)

LGALS1 Tchem Galectin-1 (387 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LGALS2 Tbio Galectin-2 (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LGALS3 Tchem Galectin-3 (545 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LGALS4 Tchem Galectin-4 (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LGALS7 Tbio Galectin-7 (120 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LGALS8 Tchem Galectin-8 (303 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LGALS9 Tchem Galectin-9 (186 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 297.35Molecular Weight (Monoisotopic): 297.1576AlogP: 0.17#Rotatable Bonds: 4
Polar Surface Area: 91.18Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 12.66CX Basic pKa: 3.58CX LogP: 0.70CX LogD: 0.70
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.63Np Likeness Score: 0.61

References

1. Mahanti M, Pal KB, Sundin AP, Leffler H, Nilsson UJ..  (2020)  Epimers Switch Galectin-9 Domain Selectivity: 3N-Aryl Galactosides Bind the C-Terminal and Gulosides Bind the N-Terminal.,  11  (1): [PMID:31938460] [10.1021/acsmedchemlett.9b00396]

Source