ID: ALA2440218
Chembl Id: CHEMBL2440218
PubChem CID: 2906141
Max Phase: Preclinical
Molecular Formula: C15H17NO4S
Molecular Weight: 307.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2c(C)cc(O)cc2C)cc1
Standard InChI: InChI=1S/C15H17NO4S/c1-10-8-12(17)9-11(2)15(10)16-21(18,19)14-6-4-13(20-3)5-7-14/h4-9,16-17H,1-3H3
Standard InChI Key: UXSFANIQULVRMS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 307.37 | Molecular Weight (Monoisotopic): 307.0878 | AlogP: 2.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.43 | CX Basic pKa: ┄ | CX LogP: 3.03 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.85 |
| 1. Rouhana J, Hoh F, Estaran S, Henriquet C, Boublik Y, Kerkour A, Trouillard R, Martinez J, Pugnière M, Padilla A, Chavanieu A.. (2013) Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors., 56 (21): [PMID:24112024] [10.1021/jm4009357] |
| 2. Sparks SM, Chen G, Collins JL, Danger D, Dock ST, Jayawickreme C, Jenkinson S, Laudeman C, Leesnitzer MA, Liang X, Maloney P, McCoy DC, Moncol D, Rash V, Rimele T, Vulimiri P, Way JM, Ross S.. (2014) Identification of diarylsulfonamides as agonists of the free fatty acid receptor 4 (FFA4/GPR120)., 24 (14): [PMID:24881566] [10.1016/j.bmcl.2014.05.012] |
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