| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3289878
Max Phase: Preclinical
Molecular Formula: C22H22O3S
Molecular Weight: 366.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2ccc(C(=O)C(C)(C)c3cccc(OC)c3)s2)c1
Standard InChI: InChI=1S/C22H22O3S/c1-22(2,16-8-6-10-18(14-16)25-4)21(23)20-12-11-19(26-20)15-7-5-9-17(13-15)24-3/h5-14H,1-4H3
Standard InChI Key: ZKYRGJYJMPMPFJ-UHFFFAOYSA-N
Associated Targets(Human)
Estradiol 17-beta-dehydrogenase 2 1671 Activities
Estradiol 17-beta-dehydrogenase 1 2224 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 366.48 | Molecular Weight (Monoisotopic): 366.1290 | AlogP: 5.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -0.61 |
References
| 1. 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):