Methyl 3-O-methyl-N-[(benzenesulfa-ortho-pyridine)-1H-1,2,3-triazol-4-yl]-beta-d-galactopyranoside

ID: ALA4214246

Chembl Id: CHEMBL4214246

PubChem CID: 145973415

Max Phase: Preclinical

Molecular Formula: C21H25N5O8S

Molecular Weight: 507.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(-c3ccc(S(=O)(=O)Nc4ccccn4)cc3)nn2)[C@H]1O

Standard InChI:  InChI=1S/C21H25N5O8S/c1-32-21-19(29)20(18(28)16(11-27)34-21)33-12-13-10-26(25-23-13)14-5-7-15(8-6-14)35(30,31)24-17-4-2-3-9-22-17/h2-10,16,18-21,27-29H,11-12H2,1H3,(H,22,24)/t16-,18+,19-,20+,21-/m1/s1

Standard InChI Key:  WNRGFYMRUMFYKL-KPACCLEDSA-N

Alternative Forms

1. Parent:

   

   ALA4214246

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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: 507.53

Molecular Weight (Monoisotopic): 507.1424

AlogP: -0.57

#Rotatable Bonds: 9

Polar Surface Area: 178.15

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.13

CX Basic pKa: 0.47

CX LogP: -0.27

CX LogD: -1.07

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.54

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