| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA358349
Max Phase: Preclinical
Molecular Formula: C27H27NO2
Molecular Weight: 397.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C(=C\c1ccccc1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Standard InChI: InChI=1S/C27H27NO2/c29-27(24-13-15-25(16-14-24)30-20-19-28-17-7-8-18-28)26(23-11-5-2-6-12-23)21-22-9-3-1-4-10-22/h1-6,9-16,21H,7-8,17-20H2/b26-21-
Standard InChI Key: GECXSRKCDZVKNO-QLYXXIJNSA-N
Associated Targets(non-human)
Estrogen receptor beta 51 Activities
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: 397.52 | Molecular Weight (Monoisotopic): 397.2042 | AlogP: 5.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.14 | CX LogP: 5.83 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -0.74 |
References
| 1. Mittal S, Durani S, Kapil RS.. (1985) Structure-activity relationship of estrogens: receptor affinity and estrogen antagonist activity of certain (E)- and (Z)-1,2,3-triaryl-2-propen-1-ones., 28 (4): [PMID:3981542] [10.1021/jm00382a019] |
Source
Source(1):