ID: ALA3980621

Max Phase: Preclinical

Molecular Formula: C34H26Cl2N6O3

Molecular Weight: 637.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2cn(CC(=O)Nc3cc(Cl)ccc3Cl)nn2)cc1

Standard InChI:  InChI=1S/C34H26Cl2N6O3/c1-45-34(44)25-14-12-24(13-15-25)33-38-31(22-8-4-2-5-9-22)32(23-10-6-3-7-11-23)42(33)20-27-19-41(40-39-27)21-30(43)37-29-18-26(35)16-17-28(29)36/h2-19H,20-21H2,1H3,(H,37,43)

Standard InChI Key:  IHYSLVWXFFWZJC-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: 637.53

Molecular Weight (Monoisotopic): 636.1443

AlogP: 7.26

#Rotatable Bonds: 9

Polar Surface Area: 103.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.89

CX Basic pKa: 4.37

CX LogP: 7.68

CX LogD: 7.68

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -1.65

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