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ID: ALA4535467
Max Phase: Preclinical
Molecular Formula: C19H23NO4S2
Molecular Weight: 393.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C(=O)OCC)C2CSC(CS1)N2Cc1ccccc1
Standard InChI: InChI=1S/C19H23NO4S2/c1-3-23-18(21)16-14-11-25-15(12-26-17(16)19(22)24-4-2)20(14)10-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3
Standard InChI Key: UPDNYJHZAJAKQL-UHFFFAOYSA-N
Associated Targets(non-human)
Caenorhabditis elegans 1055 Activities
Thioredoxin glutathione reductase 11 Activities
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Nippostrongylus brasiliensis 122 Activities
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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: 393.53 | Molecular Weight (Monoisotopic): 393.1069 | AlogP: 3.06 | #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: 4.55 | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.56 |
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):