| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194456
Max Phase: Preclinical
Molecular Formula: C16H16N4O5S
Molecular Weight: 376.39
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(-n2cc(-c3ccc(OS(N)(=O)=O)cc3)nn2)c1
Standard InChI: InChI=1S/C16H16N4O5S/c1-23-14-7-12(8-15(9-14)24-2)20-10-16(18-19-20)11-3-5-13(6-4-11)25-26(17,21)22/h3-10H,1-2H3,(H2,17,21,22)
Standard InChI Key: YZSPGSALMOXFKB-UHFFFAOYSA-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: 376.39 | Molecular Weight (Monoisotopic): 376.0841 | AlogP: 1.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.56 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.70 | CX Basic pKa: | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.24 |
References
| 1. Biernacki K, Ciupak O, Daśko M, Rachon J, Kozak W, Rak J, Kubiński K, Masłyk M, Martyna A, Śliwka-Kaszyńska M, Wietrzyk J, Świtalska M, Nocentini A, Supuran CT, Demkowicz S.. (2022) Development of Sulfamoylated 4-(1-Phenyl-1H-1,2,3-triazol-4-yl)phenol Derivatives as Potent Steroid Sulfatase Inhibitors for Efficient Treatment of Breast Cancer., 65 (6.0): [PMID:35235747] [10.1021/acs.jmedchem.1c02220] |
Source
Source(1):