| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3407633
Max Phase: Preclinical
Molecular Formula: C23H19N3O3S
Molecular Weight: 417.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1
Standard InChI: InChI=1S/C23H19N3O3S/c1-28-18-11-15(12-19(13-18)29-2)14-24-26-22(27)16-7-9-17(10-8-16)23-25-20-5-3-4-6-21(20)30-23/h3-14H,1-2H3,(H,26,27)/b24-14+
Standard InChI Key: DOVRDZYROJGRMV-ZVHZXABRSA-N
Associated Targets(Human)
Maltase-glucoamylase 654 Activities
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 |
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: 417.49 | Molecular Weight (Monoisotopic): 417.1147 | AlogP: 4.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 2.06 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.81 |
References
| 1. Taha M, Ismail NH, Lalani S, Fatmi MQ, Atia-Tul-Wahab, Siddiqui S, Khan KM, Imran S, Choudhary MI.. (2015) Synthesis of novel inhibitors of α-glucosidase based on the benzothiazole skeleton containing benzohydrazide moiety and their molecular docking studies., 92 [PMID:25585009] [10.1016/j.ejmech.2015.01.009] |
Source
Source(1):