ID: ALA3968348

Max Phase: Preclinical

Molecular Formula: C33H27BrN6O

Molecular Weight: 603.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1NC(=O)Cn1cc(Cn2c(-c3ccc(Br)cc3)nc(-c3ccccc3)c2-c2ccccc2)nn1

Standard InChI:  InChI=1S/C33H27BrN6O/c1-23-10-8-9-15-29(23)35-30(41)22-39-20-28(37-38-39)21-40-32(25-13-6-3-7-14-25)31(24-11-4-2-5-12-24)36-33(40)26-16-18-27(34)19-17-26/h2-20H,21-22H2,1H3,(H,35,41)

Standard InChI Key:  XGLNYNMSVRQSKG-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: 603.52

Molecular Weight (Monoisotopic): 602.1430

AlogP: 7.23

#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: 13.40

CX Basic pKa: 4.45

CX LogP: 7.75

CX LogD: 7.75

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.67

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