ID: ALA3924165

Max Phase: Preclinical

Molecular Formula: C32H24BrFN6O

Molecular Weight: 607.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1cc(Cn2c(-c3ccc(Br)cc3)nc(-c3ccccc3)c2-c2ccccc2)nn1)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C32H24BrFN6O/c33-25-13-11-24(12-14-25)32-36-30(22-7-3-1-4-8-22)31(23-9-5-2-6-10-23)40(32)20-28-19-39(38-37-28)21-29(41)35-27-17-15-26(34)16-18-27/h1-19H,20-21H2,(H,35,41)

Standard InChI Key:  KIFMZQHYPZINPX-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: 607.49

Molecular Weight (Monoisotopic): 606.1179

AlogP: 7.06

#Rotatable Bonds: 8

Polar Surface Area: 77.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.47

CX Basic pKa: 4.45

CX LogP: 7.38

CX LogD: 7.38

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.76

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