| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2203334
Max Phase: Preclinical
Molecular Formula: C18H10BrN3S
Molecular Weight: 380.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C=C1\C=C(c2ccc(Br)cc2)N=C2Sc3ccccc3N21
Standard InChI: InChI=1S/C18H10BrN3S/c19-13-7-5-12(6-8-13)15-11-14(9-10-20)22-16-3-1-2-4-17(16)23-18(22)21-15/h1-9,11H/b14-9+
Standard InChI Key: PIPZIHWTQZQIEP-NTEUORMPSA-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 |
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Properties
| Molecular Weight: 380.27 | Molecular Weight (Monoisotopic): 378.9779 | AlogP: 5.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.02 | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -0.74 |
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):