| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202760
Max Phase: Preclinical
Molecular Formula: C19H25NO4S
Molecular Weight: 363.48
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@]3(C)c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
Standard InChI: InChI=1S/C19H25NO4S/c1-18-9-10-19(2)16(7-8-17(19)21)15(18)5-3-12-11-13(4-6-14(12)18)24-25(20,22)23/h4,6,11,15-16H,3,5,7-10H2,1-2H3,(H2,20,22,23)/t15-,16-,18+,19-/m0/s1
Standard InChI Key: ZLEVRSKYAFKJBL-DKKFBQAASA-N
Associated Targets(Human)
Steryl-sulfatase 1865 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 363.48 | Molecular Weight (Monoisotopic): 363.1504 | AlogP: 2.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: 1.09 |
References
| 1. Khan MZI, Uzair M, Nazli A, Chen JZ.. (2022) An overview on Estrogen receptors signaling and its ligands in breast cancer., 241 [PMID:35964426] [10.1016/j.ejmech.2022.114658] |
Source
Source(1):