Methyl 3-((2-amino-6-(3-chlorophenyl)-pyrimidin-4-yl)methyl)-beta-D-galactopyranoside

ID: ALA4577855

PubChem CID: 155565083

Max Phase: Preclinical

Molecular Formula: C18H22ClN3O6

Molecular Weight: 411.84

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc(-c3cccc(Cl)c3)nc(N)n2)[C@H]1O

Standard InChI:  InChI=1S/C18H22ClN3O6/c1-26-17-15(25)16(14(24)13(7-23)28-17)27-8-11-6-12(22-18(20)21-11)9-3-2-4-10(19)5-9/h2-6,13-17,23-25H,7-8H2,1H3,(H2,20,21,22)/t13-,14+,15-,16+,17-/m1/s1

Standard InChI Key:  WAPSVDJMTURWPI-BPKGMFCQSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4577855

    ---

Associated Targets(Human)

LGALS1 Tchem Galectin-1 (387 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LGALS3 Tchem Galectin-3 (545 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: 411.84Molecular Weight (Monoisotopic): 411.1197AlogP: 0.35#Rotatable Bonds: 6
Polar Surface Area: 140.18Molecular Species: NEUTRALHBA: 9HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 12.28CX Basic pKa: 3.98CX LogP: 0.72CX LogD: 0.72
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.53Np Likeness Score: 0.47

References

1. Dahlqvist A, Zetterberg FR, Leffler H, Nilsson UJ..  (2019)  Aminopyrimidine-galactose hybrids are highly selective galectin-3 inhibitors.,  10  (6): [PMID:31303989] [10.1039/C9MD00183B]

Source