ID: ALA5267006
Chembl Id: CHEMBL5267006
Max Phase: Preclinical
Molecular Formula: C15H14Cl3N3O4S2
Molecular Weight: 470.79
Associated Items:
Canonical SMILES: O=C(Cc1csc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)n1)N1CCOCC1
Standard InChI: InChI=1S/C15H14Cl3N3O4S2/c16-9-5-11(17)14(12(18)6-9)27(23,24)20-15-19-10(8-26-15)7-13(22)21-1-3-25-4-2-21/h5-6,8H,1-4,7H2,(H,19,20)
Standard InChI Key: KXYUTYUIHLDQAN-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: 470.79 | Molecular Weight (Monoisotopic): 468.9491 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.60 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.44 | CX Basic pKa: 0.01 | CX LogP: 3.06 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -2.39 |
| 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] |
Source(1):
