| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276306
Max Phase: Preclinical
Molecular Formula: C19H21N3O3S
Molecular Weight: 371.46
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)Nc2sc3c(c2C#N)CCCC3)c(OC)c1
Standard InChI: InChI=1S/C19H21N3O3S/c1-24-13-8-7-12(16(9-13)25-2)11-21-19(23)22-18-15(10-20)14-5-3-4-6-17(14)26-18/h7-9H,3-6,11H2,1-2H3,(H2,21,22,23)
Standard InChI Key: KBIVDWIPYXDCTJ-UHFFFAOYSA-N
Associated Targets(non-human)
Pancreatic alpha-amylase 211 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: 371.46 | Molecular Weight (Monoisotopic): 371.1304 | AlogP: 3.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.22 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -2.00 |
References
| 1. Chahal S, Punia J, Rani P, Singh R, Mayank, Kumar P, Kataria R, Joshi G, Sindhu J.. (2023) Development of thiazole-appended novel hydrazones as a new class of α-amylase inhibitors with anticancer assets: an in silico and in vitro approach., 14 (4): [PMID:37122544] [10.1039/d2md00431c] |
Source
Source(1):