ID: ALA464188
Chembl Id: CHEMBL464188
PubChem CID: 3819677
Max Phase: Preclinical
Molecular Formula: C11H9Cl2NO2S3
Molecular Weight: 354.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccccc1NS(=O)(=O)c1cc(Cl)sc1Cl
Standard InChI: InChI=1S/C11H9Cl2NO2S3/c1-17-8-5-3-2-4-7(8)14-19(15,16)9-6-10(12)18-11(9)13/h2-6,14H,1H3
Standard InChI Key: UFBBVHPNLQIOEM-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: 354.30 | Molecular Weight (Monoisotopic): 352.9172 | AlogP: 4.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.36 | CX Basic pKa: ┄ | CX LogP: 4.41 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -2.34 |
| 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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