| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5089787
Max Phase: Preclinical
Molecular Formula: C19H16ClNO3
Molecular Weight: 341.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(Cl)c2)o1
Standard InChI: InChI=1S/C19H16ClNO3/c1-12-5-3-4-6-15(12)21(2)19(23)18-10-9-17(24-18)13-7-8-16(22)14(20)11-13/h3-11,22H,1-2H3
Standard InChI Key: OCHYEJCADXZUTA-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 1 2224 Activities
Estradiol 17-beta-dehydrogenase 2 1671 Activities
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Estrogen receptor alpha 17718 Activities
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HEK293 82097 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: Unknown | 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: 341.79 | Molecular Weight (Monoisotopic): 341.0819 | AlogP: 4.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.37 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.24 |
References
| 1. Gargano EM, Mohamed A, Abdelsamie AS, Mangiatordi GF, Drzewiecka H, Jagodziński PP, Mazzini A, van Koppen CJ, Laschke MW, Nicolotti O, Carotti A, Marchais-Oberwinkler S, Hartmann RW, Frotscher M.. (2021) 17β-Hydroxysteroid Dehydrogenase Type 1 Inhibition: A Potential Treatment Option for Non-Small Cell Lung Cancer., 12 (12.0): [PMID:34917255] [10.1021/acsmedchemlett.1c00462] |
| 2. 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):