ID: ALA3976877

Max Phase: Preclinical

Molecular Formula: C34H28Cl2N6O3

Molecular Weight: 639.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2cn(CC(=O)Nc3ccc(Cl)cc3Cl)nn2)cc1OC

Standard InChI:  InChI=1S/C34H28Cl2N6O3/c1-44-29-16-13-24(17-30(29)45-2)34-38-32(22-9-5-3-6-10-22)33(23-11-7-4-8-12-23)42(34)20-26-19-41(40-39-26)21-31(43)37-28-15-14-25(35)18-27(28)36/h3-19H,20-21H2,1-2H3,(H,37,43)

Standard InChI Key:  JDBOYXNMALHRKT-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: 639.54

Molecular Weight (Monoisotopic): 638.1600

AlogP: 7.49

#Rotatable Bonds: 10

Polar Surface Area: 96.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.03

CX Basic pKa: 4.47

CX LogP: 7.36

CX LogD: 7.36

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -1.55

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