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ID: ALA4435890
Max Phase: Preclinical
Molecular Formula: C22H20ClNO3S2
Molecular Weight: 445.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)C2CSC(CS1)N2Cc1ccccc1
Standard InChI: InChI=1S/C22H20ClNO3S2/c1-27-22(26)21-19(20(25)15-7-9-16(23)10-8-15)17-12-28-18(13-29-21)24(17)11-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3
Standard InChI Key: BUZRAHHXFZNOHD-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: 445.99 | Molecular Weight (Monoisotopic): 445.0573 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.26 | CX LogP: 4.59 | CX LogD: 4.58 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.75 |
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):