| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4529443
Max Phase: Preclinical
Molecular Formula: C24H16F3NO4S2
Molecular Weight: 503.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1
Standard InChI: InChI=1S/C24H16F3NO4S2/c1-13-4-2-7-16(10-13)34(31,32)28-15-6-3-5-14(11-15)19-8-9-20(33-19)23(29)17-12-18(25)22(27)24(30)21(17)26/h2-12,28,30H,1H3
Standard InChI Key: CXWWNZPMIDOSAZ-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: 503.52 | Molecular Weight (Monoisotopic): 503.0473 | AlogP: 5.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.17 | CX Basic pKa: | CX LogP: 6.12 | CX LogD: 4.82 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -1.46 |
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):