| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA144357
Max Phase: Preclinical
Molecular Formula: C21H16O3
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C(=C\c1ccc(O)cc1)c1ccccc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C21H16O3/c22-18-10-6-15(7-11-18)14-20(16-4-2-1-3-5-16)21(24)17-8-12-19(23)13-9-17/h1-14,22-23H/b20-14-
Standard InChI Key: XNELEDPXUZNOFL-ZHZULCJRSA-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: 316.36 | Molecular Weight (Monoisotopic): 316.1099 | AlogP: 4.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.73 | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: -0.01 |
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):