ID: ALA3984954

Max Phase: Preclinical

Molecular Formula: C34H29ClN6O

Molecular Weight: 573.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)Cn2cc(Cn3c(-c4cccc(Cl)c4)nc(-c4ccccc4)c3-c3ccccc3)nn2)c(C)c1

Standard InChI:  InChI=1S/C34H29ClN6O/c1-23-16-17-30(24(2)18-23)36-31(42)22-40-20-29(38-39-40)21-41-33(26-12-7-4-8-13-26)32(25-10-5-3-6-11-25)37-34(41)27-14-9-15-28(35)19-27/h3-20H,21-22H2,1-2H3,(H,36,42)

Standard InChI Key:  MCUMWEGIOCLRNT-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: 573.10

Molecular Weight (Monoisotopic): 572.2091

AlogP: 7.43

#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: 13.69

CX Basic pKa: 4.42

CX LogP: 8.10

CX LogD: 8.10

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.84

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