ID: ALA458596
Chembl Id: CHEMBL458596
PubChem CID: 3323683
Max Phase: Preclinical
Molecular Formula: C11H11BrN2O2S3
Molecular Weight: 379.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1
Standard InChI: InChI=1S/C11H11BrN2O2S3/c12-9-5-6-10(18-9)19(15,16)14-11-13-7-3-1-2-4-8(7)17-11/h5-6H,1-4H2,(H,13,14)
Standard InChI Key: XYQDKTLOPLGKSW-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: 379.33 | Molecular Weight (Monoisotopic): 377.9166 | AlogP: 3.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.06 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.38 | CX Basic pKa: 0.80 | CX LogP: 4.14 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -2.85 |
| 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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