ID: ALA3891396

Max Phase: Preclinical

Molecular Formula: C34H29BrN6O2

Molecular Weight: 633.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccccc1NC(=O)Cn1cc(Cn2c(-c3cccc(Br)c3)nc(-c3ccccc3)c2-c2ccccc2)nn1

Standard InChI:  InChI=1S/C34H29BrN6O2/c1-2-43-30-19-10-9-18-29(30)36-31(42)23-40-21-28(38-39-40)22-41-33(25-14-7-4-8-15-25)32(24-12-5-3-6-13-24)37-34(41)26-16-11-17-27(35)20-26/h3-21H,2,22-23H2,1H3,(H,36,42)

Standard InChI Key:  FJCHCNBXHBLYIR-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: 633.55

Molecular Weight (Monoisotopic): 632.1535

AlogP: 7.32

#Rotatable Bonds: 10

Polar Surface Area: 86.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.85

CX Basic pKa: 4.43

CX LogP: 7.44

CX LogD: 7.44

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -1.70

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