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ID: ALA5201944
Max Phase: Preclinical
Molecular Formula: C20H20N2O5S
Molecular Weight: 400.46
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3C)o2)ccc1OS(N)(=O)=O
Standard InChI: InChI=1S/C20H20N2O5S/c1-13-6-4-5-7-16(13)22(3)20(23)19-11-10-18(26-19)15-8-9-17(14(2)12-15)27-28(21,24)25/h4-12H,1-3H3,(H2,21,24,25)
Standard InChI Key: QSJVKGJRGTXORL-UHFFFAOYSA-N
Associated Targets(Human)
Steryl-sulfatase 1865 Activities
Estradiol 17-beta-dehydrogenase 1 2224 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 |
|---|
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: 400.46 | Molecular Weight (Monoisotopic): 400.1093 | AlogP: 3.42 | #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: 10.60 | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.28 |
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):