| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4450585
Max Phase: Preclinical
Molecular Formula: C24H12BrF6NO5S2
Molecular Weight: 652.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F
Standard InChI: InChI=1S/C24H12BrF6NO5S2/c25-12-4-7-19(16(9-12)37-24(29,30)31)39(35,36)32-13-3-1-2-11(8-13)17-5-6-18(38-17)22(33)14-10-15(26)21(28)23(34)20(14)27/h1-10,32,34H
Standard InChI Key: WHHDACZXNMFBDX-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 2 1671 Activities
Estradiol 17-beta-dehydrogenase 1 2224 Activities
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Associated Targets(non-human)
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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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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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: 652.39 | Molecular Weight (Monoisotopic): 650.9244 | AlogP: 7.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.10 | CX Basic pKa: | CX LogP: 7.80 | CX LogD: 6.13 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: -1.32 |
References
| 1. 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):