| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2207958
Max Phase: Preclinical
Molecular Formula: C20H15N3OS
Molecular Weight: 345.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12
Standard InChI: InChI=1S/C20H15N3OS/c1-2-24-16-8-9-18-19(13-16)25-20-22-17(14-6-4-3-5-7-14)12-15(10-11-21)23(18)20/h3-10,12-13H,2H2,1H3/b15-10+
Standard InChI Key: GUVIKSQEMXCQJF-XNTDXEJSSA-N
Associated Targets(non-human)
Lysosomal alpha-glucosidase 58 Activities
Pancreatic alpha-amylase 211 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 345.43 | Molecular Weight (Monoisotopic): 345.0936 | AlogP: 4.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.30 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -0.81 |
References
| 1. Patil VS, Nandre KP, Ghosh S, Rao VJ, Chopade BA, Bhosale SV, Bhosale SV.. (2012) Synthesis and glycosidase inhibitory activity of novel (2-phenyl-4H-benzopyrimedo[2,1-b]-thiazol-4-yliden)acetonitrile derivatives., 22 (23): [PMID:23102653] [10.1016/j.bmcl.2012.10.025] |
Source
Source(1):