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ID: ALA2145110
Max Phase: Preclinical
Molecular Formula: C16H15NO2S
Molecular Weight: 285.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2SCC(=O)N2c2ccccc2)cc1
Standard InChI: InChI=1S/C16H15NO2S/c1-19-14-9-7-12(8-10-14)16-17(15(18)11-20-16)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3
Standard InChI Key: NHKLTJRRDBPZND-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 285.37 | Molecular Weight (Monoisotopic): 285.0823 | AlogP: 3.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
| 2. Subhedar DD, Shaikh MH, Arkile MA, Yeware A, Sarkar D, Shingate BB.. (2016) Facile synthesis of 1,3-thiazolidin-4-ones as antitubercular agents., 26 (7): [PMID:26927426] [10.1016/j.bmcl.2016.02.056] |
