(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4,5-triol

ID: ALA4536792

Chembl Id: CHEMBL4536792

PubChem CID: 7568545

Max Phase: Preclinical

Molecular Formula: C7H14O6

Molecular Weight: 194.18

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5-,6-,7-/m1/s1

Standard InChI Key:  HOVAGTYPODGVJG-IECVIRLLSA-N

Alternative Forms

1. Parent:

   

   ALA4536792

   methyl a-D-glucoside

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 194.18

Molecular Weight (Monoisotopic): 194.0790

AlogP: -2.57

#Rotatable Bonds: 2

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: -2.29

CX LogD: -2.29

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.39

Np Likeness Score: 2.57

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

Source(1):

• Scientific Literature