ID: ALA3109869
Chembl Id: CHEMBL3109869
PubChem CID: 73053528
Max Phase: Preclinical
Molecular Formula: C11H16FNO2S
Molecular Weight: 245.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCS(=O)(=O)Cc1cccc(F)c1
Standard InChI: InChI=1S/C11H16FNO2S/c1-13(2)6-7-16(14,15)9-10-4-3-5-11(12)8-10/h3-5,8H,6-7,9H2,1-2H3
Standard InChI Key: RCJAJZRETAIHED-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 245.32 | Molecular Weight (Monoisotopic): 245.0886 | AlogP: 1.30 | #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: 6.56 | CX LogP: 0.89 | CX LogD: 0.83 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -1.89 |
| 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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