| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3629438
Max Phase: Preclinical
Molecular Formula: C23H17NO4S2
Molecular Weight: 435.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1
Standard InChI: InChI=1S/C23H17NO4S2/c25-19-9-5-7-17(15-19)23(26)22-13-12-21(29-22)16-6-4-8-18(14-16)24-30(27,28)20-10-2-1-3-11-20/h1-15,24-25H
Standard InChI Key: ZWJIJXZDRXHGET-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 1 2224 Activities
Estradiol 17-beta-dehydrogenase 2 1671 Activities
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Associated Targets(non-human)
Estradiol 17-beta-dehydrogenase 1 138 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Estradiol 17-beta-dehydrogenase 2 138 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: Small molecule | 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: 435.53 | Molecular Weight (Monoisotopic): 435.0599 | AlogP: 5.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.77 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.03 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.07 |
References
| 1. Abdelsamie AS, Bey E, Gargano EM, van Koppen CJ, Empting M, Frotscher M.. (2015) Towards the evaluation in an animal disease model: Fluorinated 17β-HSD1 inhibitors showing strong activity towards both the human and the rat enzyme., 103 [PMID:26322835] [10.1016/j.ejmech.2015.08.030] |
| 2. Abdelsamie AS, Herath S, Biskupek Y, Börger C, Siebenbürger L, Salah M, Scheuer C, Marchais-Oberwinkler S, Frotscher M, Pohlemann T, Menger MD, Hartmann RW, Laschke MW, van Koppen CJ.. (2019) Targeted Endocrine Therapy: Design, Synthesis, and Proof-of-Principle of 17β-Hydroxysteroid Dehydrogenase Type 2 Inhibitors in Bone Fracture Healing., 62 (3): [PMID:30645111] [10.1021/acs.jmedchem.8b01493] |
Source
Source(1):