ID: ALA3109924
Chembl Id: CHEMBL3109924
PubChem CID: 73053501
Max Phase: Preclinical
Molecular Formula: C12H19NO2S
Molecular Weight: 241.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(CS(=O)(=O)CCN(C)C)cc1
Standard InChI: InChI=1S/C12H19NO2S/c1-11-4-6-12(7-5-11)10-16(14,15)9-8-13(2)3/h4-7H,8-10H2,1-3H3
Standard InChI Key: GXHJOUOCRZNDSD-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: 241.36 | Molecular Weight (Monoisotopic): 241.1136 | AlogP: 1.47 | #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: 1.26 | CX LogD: 1.20 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -1.31 |
| 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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