| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276405
Max Phase: Preclinical
Molecular Formula: C32H22BrClN6O2
Molecular Weight: 637.93
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
Standard InChI: InChI=1S/C32H22BrClN6O2/c33-24-14-10-21(11-15-24)30-23(19-40(38-30)26-6-2-1-3-7-26)18-35-37-29(41)20-39-31(22-12-16-25(34)17-13-22)36-28-9-5-4-8-27(28)32(39)42/h1-19H,20H2,(H,37,41)/b35-18-
Standard InChI Key: BXVGCOAKALZXCH-AEUUOICLSA-N
Associated Targets(non-human)
Alpha-glucosidase 187 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 637.93 | Molecular Weight (Monoisotopic): 636.0676 | AlogP: 6.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 4.40 | CX LogP: 7.15 | CX LogD: 7.15 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.16 | Np Likeness Score: -1.92 |
References
| 1. Moghadam Farid S, Iraji A, Mojtabavi S, Ghasemi M, Faramarzi MA, Mahdavi M, Barazandeh Tehrani M, Akbarzadeh T, Saeedi M.. (2023) Quinazolinone-1,2,3-triazole-acetamide conjugates as potent α-glucosidase inhibitors: synthesis, enzyme inhibition, kinetic analysis, and molecular docking study., 14 (3): [PMID:36970140] [10.1039/d2md00297c] |
Source
Source(1):