| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279483
Max Phase: Preclinical
Molecular Formula: C14H9BrN2O2S
Molecular Weight: 349.21
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nccs1)c1ccc(-c2ccc(Br)cc2)o1
Standard InChI: InChI=1S/C14H9BrN2O2S/c15-10-3-1-9(2-4-10)11-5-6-12(19-11)13(18)17-14-16-7-8-20-14/h1-8H,(H,16,17,18)
Standard InChI Key: NWLCBDTXERVNJV-UHFFFAOYSA-N
Associated Targets(Human)
Alpha glucosidase 860 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: 349.21 | Molecular Weight (Monoisotopic): 347.9568 | AlogP: 4.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.01 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -2.08 |
References
| 1. He M, Li YJ, Shao J, Li YS, Cui ZN.. (2023) Synthesis and biological evaluation of 2,5-disubstituted furan derivatives containing 1,3-thiazole moiety as potential α-glucosidase inhibitors., 83 [PMID:36764471] [10.1016/j.bmcl.2023.129173] |
Source
Source(1):