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

ID: ALA4513295

Chembl Id: CHEMBL4513295

PubChem CID: 155538998

Max Phase: Preclinical

Molecular Formula: C14H21NO5

Molecular Weight: 283.32

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2cccc(C)c2)[C@H]1O

Standard InChI:  InChI=1S/C14H21NO5/c1-8-4-3-5-9(6-8)15-11-12(17)10(7-16)20-14(19-2)13(11)18/h3-6,10-18H,7H2,1-2H3/t10-,11+,12+,13-,14-/m1/s1

Standard InChI Key:  UDBXDZFZJLLAHW-MBJXGIAVSA-N

Alternative Forms

  1. Parent:

    ALA4513295

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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: 283.32Molecular Weight (Monoisotopic): 283.1420AlogP: -0.14#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: 3.16CX LogP: 0.19CX LogD: 0.19
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.61Np Likeness Score: 0.67

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