ID: ALA512231
Chembl Id: CHEMBL512231
PubChem CID: 3864150
Max Phase: Preclinical
Molecular Formula: C20H21NO2S
Molecular Weight: 339.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN(c1ccccc1)S(=O)(=O)c1cccc2ccccc12
Standard InChI: InChI=1S/C20H21NO2S/c1-2-3-16-21(18-12-5-4-6-13-18)24(22,23)20-15-9-11-17-10-7-8-14-19(17)20/h4-15H,2-3,16H2,1H3
Standard InChI Key: NHVZAKJUVOUBEJ-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 339.46 | Molecular Weight (Monoisotopic): 339.1293 | AlogP: 4.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.38 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.31 |
| 1. Jyrkkärinne J, Windshügel B, Rönkkö T, Tervo AJ, Küblbeck J, Lahtela-Kakkonen M, Sippl W, Poso A, Honkakoski P.. (2008) Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship., 51 (22): [PMID:18983136] [10.1021/jm800731b] |
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