| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3289879
Max Phase: Preclinical
Molecular Formula: C20H18O3S
Molecular Weight: 338.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C(=O)c1ccc(-c2cccc(O)c2)s1)c1cccc(O)c1
Standard InChI: InChI=1S/C20H18O3S/c1-20(2,14-6-4-8-16(22)12-14)19(23)18-10-9-17(24-18)13-5-3-7-15(21)11-13/h3-12,21-22H,1-2H3
Standard InChI Key: RKQUGWKRIXMEEW-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 338.43 | Molecular Weight (Monoisotopic): 338.0977 | AlogP: 4.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.04 | CX Basic pKa: | CX LogP: 5.41 | CX LogD: 5.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.15 |
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):