| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5199855
Max Phase: Preclinical
Molecular Formula: C18H16N2O3
Molecular Weight: 308.34
Associated Items:
Representations
Canonical SMILES: Cc1ncccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
Standard InChI: InChI=1S/C18H16N2O3/c1-12-15(4-3-11-19-12)20(2)18(22)17-10-9-16(23-17)13-5-7-14(21)8-6-13/h3-11,21H,1-2H3
Standard InChI Key: BQITUVMFZOMWQL-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 1 2224 Activities
Estradiol 17-beta-dehydrogenase 2 1671 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 |
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Properties
| Molecular Weight: 308.34 | Molecular Weight (Monoisotopic): 308.1161 | AlogP: 3.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.36 | CX Basic pKa: 5.16 | CX LogP: 2.17 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.98 |
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):