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ID: ALA4442104
Max Phase: Preclinical
Molecular Formula: C19H22ClNO4S2
Molecular Weight: 427.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C(=O)OCC)C2CSC(CS1)N2Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H22ClNO4S2/c1-3-24-18(22)16-14-10-26-15(11-27-17(16)19(23)25-4-2)21(14)9-12-5-7-13(20)8-6-12/h5-8,14-15H,3-4,9-11H2,1-2H3
Standard InChI Key: FRERURGVVBXILE-UHFFFAOYSA-N
Associated Targets(non-human)
Caenorhabditis elegans 1055 Activities
Thioredoxin glutathione reductase 11 Activities
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Nippostrongylus brasiliensis 122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Trypanosoma brucei brucei 13300 Activities
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J774 3120 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 427.98 | Molecular Weight (Monoisotopic): 427.0679 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.76 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.74 |
References
| 1. Vairoletti F, Medeiros A, Fontán P, Meléndrez J, Tabárez C, Salinas G, Franco J, Comini MA, Saldaña J, Jancik V, Mahler G, Saiz C.. (2019) Synthesis of bicyclic 1,4-thiazepines as novel anti-Trypanosoma brucei brucei agents., 10 (8): [PMID:31673311] [10.1039/C9MD00064J] |
Source
Source(1):