(2R,3R,4S,5R,6R)-N-(1,3-benzothiazol-6-yl)-4-[4-(4-bromo-2,3-difluoro-phenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxy-N-methyl-tetrahydropyran-2-carboxamide

ID: ALA4759243

PubChem CID: 155201773

Max Phase: Preclinical

Molecular Formula: C24H22BrF2N5O5S

Molecular Weight: 610.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1

Standard InChI:  InChI=1S/C24H22BrF2N5O5S/c1-31(11-3-6-14-17(7-11)38-10-28-14)24(35)23-22(36-2)20(21(34)16(9-33)37-23)32-8-15(29-30-32)12-4-5-13(25)19(27)18(12)26/h3-8,10,16,20-23,33-34H,9H2,1-2H3/t16-,20+,21+,22-,23-/m1/s1

Standard InChI Key:  VAHFPFWYMCULAM-HWLDZIHSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4759243

   ---

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: 610.44

Molecular Weight (Monoisotopic): 609.0493

AlogP: 2.94

#Rotatable Bonds: 6

Polar Surface Area: 122.83

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.72

CX Basic pKa: 2.29

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -0.55

References

1. Sabnis RW..  (2021)  Novel Galectin-3 Inhibitors for Treating Fibrosis.,  12  (2): [PMID:33603959] [10.1021/acsmedchemlett.0c00671]

Source

Source(1):

• Scientific Literature