ID: ALA5287091
Chembl Id: CHEMBL5287091
Max Phase: Preclinical
Molecular Formula: C12H9Cl5N2O2S2
Molecular Weight: 454.62
Associated Items:
Canonical SMILES: Cc1nc(NS(=O)(=O)c2ccc(Cl)cc2Cl)sc1CC(Cl)(Cl)Cl
Standard InChI: InChI=1S/C12H9Cl5N2O2S2/c1-6-9(5-12(15,16)17)22-11(18-6)19-23(20,21)10-3-2-7(13)4-8(10)14/h2-4H,5H2,1H3,(H,18,19)
Standard InChI Key: WPTXLBULOAYVJZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 454.62 | Molecular Weight (Monoisotopic): 451.8548 | AlogP: 5.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.59 | CX Basic pKa: 0.60 | CX LogP: 5.04 | CX LogD: 4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -2.01 |
| 1. Chuanxin Z, Shengzheng W, Lei D, Duoli X, Jin L, Fuzeng R, Aiping L, Ge Z.. (2020) Progress in 11β-HSD1 inhibitors for the treatment of metabolic diseases: A comprehensive guide to their chemical structure diversity in drug development., 191 [PMID:32088493] [10.1016/j.ejmech.2020.112134] |
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