ID: ALA513777
Chembl Id: CHEMBL513777
PubChem CID: 3802406
Max Phase: Preclinical
Molecular Formula: C13H11NO2S3
Molecular Weight: 309.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(NCc1csc2ccccc12)c1cccs1
Standard InChI: InChI=1S/C13H11NO2S3/c15-19(16,13-6-3-7-17-13)14-8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14H,8H2
Standard InChI Key: JNNUDEKMWNNMTO-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: 309.44 | Molecular Weight (Monoisotopic): 308.9952 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.58 | CX Basic pKa: ┄ | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -2.54 |
| 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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