| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA148115
Max Phase: Preclinical
Molecular Formula: C22H18O2
Molecular Weight: 314.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C(\C(=O)c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C22H18O2/c1-24-20-14-12-17(13-15-20)16-21(18-8-4-2-5-9-18)22(23)19-10-6-3-7-11-19/h2-16H,1H3/b21-16-
Standard InChI Key: MDDBEOBVGULHNN-PGMHBOJBSA-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 |
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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 |
|---|
Properties
| Molecular Weight: 314.38 | Molecular Weight (Monoisotopic): 314.1307 | AlogP: 5.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: -0.25 |
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):