| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2207954
Max Phase: Preclinical
Molecular Formula: C19H12ClN3OS
Molecular Weight: 365.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)SC1=NC(c3ccc(Cl)cc3)=C/C(=C\C#N)N12
Standard InChI: InChI=1S/C19H12ClN3OS/c1-24-15-6-7-17-18(11-15)25-19-22-16(10-14(8-9-21)23(17)19)12-2-4-13(20)5-3-12/h2-8,10-11H,1H3/b14-8+
Standard InChI Key: SBBQXHNOTBZQRK-RIYZIHGNSA-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: 365.85 | Molecular Weight (Monoisotopic): 365.0390 | AlogP: 5.08 | #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: 2.30 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.78 |
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):