ID: ALA3923085

Max Phase: Preclinical

Molecular Formula: C31H26N6O2S

Molecular Weight: 546.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)Cn2cc(Cn3c(-c4cccs4)nc(-c4ccccc4)c3-c3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C31H26N6O2S/c1-39-26-16-14-24(15-17-26)32-28(38)21-36-19-25(34-35-36)20-37-30(23-11-6-3-7-12-23)29(22-9-4-2-5-10-22)33-31(37)27-13-8-18-40-27/h2-19H,20-21H2,1H3,(H,32,38)

Standard InChI Key:  VTXKZXAUPDZTAM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 546.66

Molecular Weight (Monoisotopic): 546.1838

AlogP: 6.23

#Rotatable Bonds: 9

Polar Surface Area: 86.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.74

CX Basic pKa: 3.82

CX LogP: 6.09

CX LogD: 6.09

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.78

References

1. Wang G, Peng Z, Wang J, Li J, Li X..  (2016)  Synthesis and biological evaluation of novel 2,4,5-triarylimidazole-1,2,3-triazole derivatives via click chemistry as α-glucosidase inhibitors.,  26  (23): [PMID:27810241] [10.1016/j.bmcl.2016.10.057]

2. Dhameja M, Gupta P..  (2019)  Synthetic heterocyclic candidates as promising α-glucosidase inhibitors: An overview.,  176  [PMID:31112894] [10.1016/j.ejmech.2019.04.025]

Source

Source(1):

• Scientific Literature