| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566389
Max Phase: Preclinical
Molecular Formula: C17H17N3O2
Molecular Weight: 295.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Cn2nnc3cc(C)c(C)cc32)cc1
Standard InChI: InChI=1S/C17H17N3O2/c1-11-8-15-16(9-12(11)2)20(19-18-15)10-17(21)13-4-6-14(22-3)7-5-13/h4-9H,10H2,1-3H3
Standard InChI Key: KFTAZKPKUPBFII-UHFFFAOYSA-N
Associated Targets(Human)
Alpha glucosidase 860 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 295.34 | Molecular Weight (Monoisotopic): 295.1321 | AlogP: 2.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.08 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -1.61 |
References
| 1. Hameed S, Kanwal, Seraj F, Rafique R, Chigurupati S, Wadood A, Rehman AU, Venugopal V, Salar U, Taha M, Khan KM.. (2019) Synthesis of benzotriazoles derivatives and their dual potential as α-amylase and α-glucosidase inhibitors in vitro: Structure-activity relationship, molecular docking, and kinetic studies., 183 [PMID:31514061] [10.1016/j.ejmech.2019.111677] |
Source
Source(1):