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

ID: ALA4550997

Chembl Id: CHEMBL4550997

PubChem CID: 155554894

Max Phase: Preclinical

Molecular Formula: C13H19NO5

Molecular Weight: 269.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2ccccc2)[C@H]1O

Standard InChI:  InChI=1S/C13H19NO5/c1-18-13-12(17)10(11(16)9(7-15)19-13)14-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12-,13-/m1/s1

Standard InChI Key:  UTXFFGZEKCFIGY-KSSYENDESA-N

Alternative Forms

1. Parent:

   

   ALA4550997

   ---

Molecule Features

Natural Product: No

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: 269.30

Molecular Weight (Monoisotopic): 269.1263

AlogP: -0.45

#Rotatable Bonds: 4

Polar Surface Area: 91.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.66

CX Basic pKa: 3.05

CX LogP: -0.32

CX LogD: -0.32

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: 1.06

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