| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2207948
Max Phase: Preclinical
Molecular Formula: C18H11N3S
Molecular Weight: 301.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C=C1\C=C(c2ccccc2)N=C2Sc3ccccc3N21
Standard InChI: InChI=1S/C18H11N3S/c19-11-10-14-12-15(13-6-2-1-3-7-13)20-18-21(14)16-8-4-5-9-17(16)22-18/h1-10,12H/b14-10+
Standard InChI Key: CYMAADFHFNZTMW-GXDHUFHOSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 301.37 | Molecular Weight (Monoisotopic): 301.0674 | AlogP: 4.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.02 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.62 |
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):