ID: ALA464187
Chembl Id: CHEMBL464187
PubChem CID: 44589355
Max Phase: Preclinical
Molecular Formula: C18H22BrNO2S
Molecular Weight: 396.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cc(Br)ccc1S(=O)(=O)Nc1ccccc1[C@@H](C)CC
Standard InChI: InChI=1S/C18H22BrNO2S/c1-4-13(3)16-8-6-7-9-17(16)20-23(21,22)18-11-10-15(19)12-14(18)5-2/h6-13,20H,4-5H2,1-3H3/t13-/m0/s1
Standard InChI Key: GEYYLMYJQVNTPO-ZDUSSCGKSA-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: 396.35 | Molecular Weight (Monoisotopic): 395.0555 | AlogP: 5.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.90 | CX Basic pKa: ┄ | CX LogP: 5.88 | CX LogD: 5.77 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.51 |
| 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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