N-(2-(((2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((4-methylphenyl)sulfonamido)tetrahydro-2H-pyran-2-yl)oxy)ethyl)acetamide

ID: ALA5271773

Chembl Id: CHEMBL5271773

Max Phase: Preclinical

Molecular Formula: C17H26N2O8S

Molecular Weight: 418.47

Names and Identifiers

Canonical SMILES:  CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C)cc1

Standard InChI:  InChI=1S/C17H26N2O8S/c1-10-3-5-12(6-4-10)28(24,25)19-14-16(23)15(22)13(9-20)27-17(14)26-8-7-18-11(2)21/h3-6,13-17,19-20,22-23H,7-9H2,1-2H3,(H,18,21)/t13-,14-,15-,16-,17-/m1/s1

Standard InChI Key:  PXYQAAWHSDBFCF-WRQOLXDDSA-N

Alternative Forms

1. Parent:

   

   ALA5271773

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.47

Molecular Weight (Monoisotopic): 418.1410

AlogP: -1.77

#Rotatable Bonds: 8

Polar Surface Area: 154.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.37

CX Basic pKa: ┄

CX LogP: -1.43

CX LogD: -1.43

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.31

Np Likeness Score: 0.06

References

1. Cramer J..  (2021)  Medicinal chemistry of the myeloid C-type lectin receptors Mincle, Langerin, and DC-SIGN.,  12  (12.0): [PMID:35024612] [10.1039/D1MD00238D]

Source

Source(1):

• Scientific Literature