ID: ALA3109867
Chembl Id: CHEMBL3109867
PubChem CID: 73053502
Max Phase: Preclinical
Molecular Formula: C14H21NO2S
Molecular Weight: 267.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(CS(=O)(=O)CCN2CCCC2)cc1
Standard InChI: InChI=1S/C14H21NO2S/c1-13-4-6-14(7-5-13)12-18(16,17)11-10-15-8-2-3-9-15/h4-7H,2-3,8-12H2,1H3
Standard InChI Key: MSOMSXCNYOVEMT-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 267.39 | Molecular Weight (Monoisotopic): 267.1293 | AlogP: 2.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.21 | CX LogP: 1.67 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -1.60 |
| 1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W.. (2013) Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis., 56 (24): [PMID:24228757] [10.1021/jm401251p] |
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