| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203087
Max Phase: Preclinical
Molecular Formula: C18H17N3O4S2
Molecular Weight: 403.49
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N(C)C(=O)c1cnc(-c2ccc(OS(N)(=O)=O)cc2)s1
Standard InChI: InChI=1S/C18H17N3O4S2/c1-12-5-3-4-6-15(12)21(2)18(22)16-11-20-17(26-16)13-7-9-14(10-8-13)25-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)
Standard InChI Key: HTUJGLRPBLOBEX-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 |
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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: 403.49 | Molecular Weight (Monoisotopic): 403.0660 | AlogP: 2.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 0.82 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.68 |
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):