ID: ALA3109871
Chembl Id: CHEMBL3109871
PubChem CID: 73053530
Max Phase: Preclinical
Molecular Formula: C13H18FNO3S
Molecular Weight: 287.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(CCN1CCOCC1)Cc1cccc(F)c1
Standard InChI: InChI=1S/C13H18FNO3S/c14-13-3-1-2-12(10-13)11-19(16,17)9-6-15-4-7-18-8-5-15/h1-3,10H,4-9,11H2
Standard InChI Key: DGKXJHXXSDQXCA-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: 287.36 | Molecular Weight (Monoisotopic): 287.0991 | AlogP: 1.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.84 | CX LogP: 0.67 | CX LogD: 0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -2.26 |
| 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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