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ID: ALA4451626
Max Phase: Preclinical
Molecular Formula: C17H18ClNO4S2
Molecular Weight: 399.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)C2CSC(CS1)N2CCO
Standard InChI: InChI=1S/C17H18ClNO4S2/c1-23-17(22)16-14(15(21)10-2-4-11(18)5-3-10)12-8-24-13(9-25-16)19(12)6-7-20/h2-5,12-13,20H,6-9H2,1H3
Standard InChI Key: TYMONNNXSAVRNK-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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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: 399.92 | Molecular Weight (Monoisotopic): 399.0366 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.85 | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -0.52 |
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):