ID: ALA3901221

Max Phase: Preclinical

Molecular Formula: C33H27ClN6O2

Molecular Weight: 575.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)Cn2cc(Cn3c(-c4cccc(Cl)c4)nc(-c4ccccc4)c3-c3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C33H27ClN6O2/c1-42-29-17-15-27(16-18-29)35-30(41)22-39-20-28(37-38-39)21-40-32(24-11-6-3-7-12-24)31(23-9-4-2-5-10-23)36-33(40)25-13-8-14-26(34)19-25/h2-20H,21-22H2,1H3,(H,35,41)

Standard InChI Key:  ROMUWUKPDDHGRV-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: 575.07

Molecular Weight (Monoisotopic): 574.1884

AlogP: 6.82

#Rotatable Bonds: 9

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: 13.74

CX Basic pKa: 4.42

CX LogP: 6.92

CX LogD: 6.91

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.20

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