| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA356992
Max Phase: Preclinical
Molecular Formula: C23H18O3
Molecular Weight: 342.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc(/C(=C/c2ccccc2)C(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C23H18O3/c1-17(24)26-21-14-12-19(13-15-21)22(16-18-8-4-2-5-9-18)23(25)20-10-6-3-7-11-20/h2-16H,1H3/b22-16-
Standard InChI Key: HJNXUMRHUMFZEB-JWGURIENSA-N
Associated Targets(non-human)
Estrogen receptor beta 51 Activities
Estrogen receptor 2172 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: 342.39 | Molecular Weight (Monoisotopic): 342.1256 | AlogP: 5.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.37 | 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: | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.21 | Np Likeness Score: -0.10 |
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):