| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2207953
Max Phase: Preclinical
Molecular Formula: C23H15N3OS
Molecular Weight: 381.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)SC1=NC(c3ccc4ccccc4c3)=C/C(=C\C#N)N12
Standard InChI: InChI=1S/C23H15N3OS/c1-27-19-8-9-21-22(14-19)28-23-25-20(13-18(10-11-24)26(21)23)17-7-6-15-4-2-3-5-16(15)12-17/h2-10,12-14H,1H3/b18-10+
Standard InChI Key: CPSOIMPBKDWRHG-VCHYOVAHSA-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: 381.46 | Molecular Weight (Monoisotopic): 381.0936 | AlogP: 5.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.50 |
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):