N-(pyridin-2-yl)-4-(4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-1H-1,2,3-triazol-1-yl)benzenesulfonamide

ID: ALA4218046

Chembl Id: CHEMBL4218046

PubChem CID: 145967764

Max Phase: Preclinical

Molecular Formula: C19H21N5O8S

Molecular Weight: 479.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccccn1)c1ccc(-n2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1

Standard InChI:  InChI=1S/C19H21N5O8S/c25-10-13-16(26)17(27)18(28)19(31-13)32-15-9-24(23-21-15)11-4-6-12(7-5-11)33(29,30)22-14-3-1-2-8-20-14/h1-9,13,16-19,25-28H,10H2,(H,20,22)/t13-,16+,17+,18-,19+/m1/s1

Standard InChI Key:  UTTABQYWHBRNDD-DTBDJWGBSA-N

Alternative Forms

1. Parent:

   

   ALA4218046

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.47

Molecular Weight (Monoisotopic): 479.1111

AlogP: -1.36

#Rotatable Bonds: 7

Polar Surface Area: 189.15

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.13

CX Basic pKa: 0.47

CX LogP: -0.43

CX LogD: -1.23

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.49

References

1. Marchiori MF, Riul TB, Oliveira Bortot L, Andrade P, Junqueira GG, Foca G, Doti N, Ruvo M, Dias-Baruffi M, Carvalho I, Campo VL..  (2017)  Binding of triazole-linked galactosyl arylsulfonamides to galectin-3 affects Trypanosoma cruzi cell invasion.,  25  (21): [PMID:29032929] [10.1016/j.bmc.2017.09.042]

Source

Source(1):

• Scientific Literature