ID: ALA5270906
Chembl Id: CHEMBL5270906
Max Phase: Preclinical
Molecular Formula: C13H6BrClF2N2O2S3
Molecular Weight: 471.76
Associated Items:
Canonical SMILES: O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(F)c(Br)cc1F
Standard InChI: InChI=1S/C13H6BrClF2N2O2S3/c14-6-3-9(17)11(4-8(6)16)24(20,21)19-13-18-10(5-23-13)12-7(15)1-2-22-12/h1-5H,(H,18,19)
Standard InChI Key: AMTZPKVOGGMRFE-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: 471.76 | Molecular Weight (Monoisotopic): 469.8431 | AlogP: 5.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.42 | CX Basic pKa: ┄ | CX LogP: 5.27 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -2.31 |
| 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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