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ID: ALA576682
Max Phase: Preclinical
Molecular Formula: C22H16O3S
Molecular Weight: 360.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(-c2cc(-c3cccc(O)c3)c(-c3cccc(O)c3)s2)c1
Standard InChI: InChI=1S/C22H16O3S/c23-17-7-1-4-14(10-17)20-13-21(15-5-2-8-18(24)11-15)26-22(20)16-6-3-9-19(25)12-16/h1-13,23-25H
Standard InChI Key: ZBWIOPSLXQDYEV-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 2 1671 Activities
Estradiol 17-beta-dehydrogenase 1 2224 Activities
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Estrogen receptor alpha 17718 Activities
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Estrogen receptor beta 9272 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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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: 360.43 | Molecular Weight (Monoisotopic): 360.0820 | AlogP: 5.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.23 | CX Basic pKa: | CX LogP: 5.78 | CX LogD: 5.77 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -0.10 |
References
| 1. Bey E, Marchais-Oberwinkler S, Negri M, Kruchten P, Oster A, Klein T, Spadaro A, Werth R, Frotscher M, Birk B, Hartmann RW.. (2009) New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1) inhibitory activity and selectivity., 52 (21): [PMID:19831396] [10.1021/jm901195w] |
| 2. Perspicace E, Cozzoli L, Gargano EM, Hanke N, Carotti A, Hartmann RW, Marchais-Oberwinkler S.. (2014) Novel, potent and selective 17β-hydroxysteroid dehydrogenase type 2 inhibitors as potential therapeutics for osteoporosis with dual human and mouse activities., 83 [PMID:24974351] [10.1016/j.ejmech.2014.06.036] |
Source
Source(1):