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ID: ALA5192856
Max Phase: Preclinical
Molecular Formula: C19H18N2O5S
Molecular Weight: 386.43
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
Standard InChI: InChI=1S/C19H18N2O5S/c1-13-5-3-4-6-16(13)21(2)19(22)18-12-11-17(25-18)14-7-9-15(10-8-14)26-27(20,23)24/h3-12H,1-2H3,(H2,20,23,24)
Standard InChI Key: RKDAZICAFJLMQY-UHFFFAOYSA-N
Associated Targets(Human)
Steryl-sulfatase 1865 Activities
Estradiol 17-beta-dehydrogenase 1 2224 Activities
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Estrogen receptor alpha 17718 Activities
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HEK293 82097 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 386.43 | Molecular Weight (Monoisotopic): 386.0936 | AlogP: 3.11 | #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: 10.71 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.27 |
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):