| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218813
Max Phase: Preclinical
Molecular Formula: C25H34O4
Molecular Weight: 398.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(O)(CC)CCCCOc1ccc2c(c1)OCC(c1ccc(OC)cc1)C2
Standard InChI: InChI=1S/C25H34O4/c1-4-25(26,5-2)14-6-7-15-28-23-13-10-20-16-21(18-29-24(20)17-23)19-8-11-22(27-3)12-9-19/h8-13,17,21,26H,4-7,14-16,18H2,1-3H3
Standard InChI Key: DAYGUFBBCKOAAI-UHFFFAOYSA-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: 398.54 | Molecular Weight (Monoisotopic): 398.2457 | AlogP: 5.51 | #Rotatable Bonds: 10 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.56 | CX LogD: 5.56 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: 0.49 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00469E] |
Source
Source(1):