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ID: ALA3753908
Max Phase: Preclinical
Molecular Formula: C18H21NO2S
Molecular Weight: 315.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(C(C)C(=O)N3CCSCC3)ccc2c1
Standard InChI: InChI=1S/C18H21NO2S/c1-13(18(20)19-7-9-22-10-8-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13H,7-10H2,1-2H3
Standard InChI Key: NRSSJYANCHFWBR-UHFFFAOYSA-N
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
LOX1.4 Seed linoleate 9S-lipoxygenase (11 Activities)
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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 |
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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: 315.44 | Molecular Weight (Monoisotopic): 315.1293 | AlogP: 3.53 | #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: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -1.01 |
References
| 1. Theodosis-Nobelos P, Kourti M, Gavalas A, Rekka EA.. (2016) Amides of non-steroidal anti-inflammatory drugs with thiomorpholine can yield hypolipidemic agents with improved anti-inflammatory activity., 26 (3): [PMID:26750253] [10.1016/j.bmcl.2015.12.063] |
Source
Source(1):