| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199665
Max Phase: Preclinical
Molecular Formula: C19H17ClN2O5S
Molecular Weight: 420.87
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2Cl)o1
Standard InChI: InChI=1S/C19H17ClN2O5S/c1-12-5-3-4-6-16(12)22(2)19(23)18-10-9-17(26-18)14-8-7-13(11-15(14)20)27-28(21,24)25/h3-11H,1-2H3,(H2,21,24,25)
Standard InChI Key: VJKAYNTYSBMZBO-UHFFFAOYSA-N
Associated Targets(Human)
Steryl-sulfatase 1865 Activities
Estradiol 17-beta-dehydrogenase 1 2224 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Estrogen receptor alpha 17718 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 420.87 | Molecular Weight (Monoisotopic): 420.0547 | AlogP: 3.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.61 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.53 |
References
| 1. Mohamed A, Salah M, Tahoun M, Hawner M, Abdelsamie AS, Frotscher M.. (2022) Dual Targeting of Steroid Sulfatase and 17β-Hydroxysteroid Dehydrogenase Type 1 by a Novel Drug-Prodrug Approach: A Potential Therapeutic Option for the Treatment of Endometriosis., 65 (17.0): [PMID:35993890] [10.1021/acs.jmedchem.2c00589] |
Source
Source(1):