| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4636695
Max Phase: Preclinical
Molecular Formula: C27H30N2O2
Molecular Weight: 414.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(C)=C(\CCCC(=O)NCCc2ccccn2)c2ccccc2)cc1
Standard InChI: InChI=1S/C27H30N2O2/c1-21(22-14-16-25(31-2)17-15-22)26(23-9-4-3-5-10-23)12-8-13-27(30)29-20-18-24-11-6-7-19-28-24/h3-7,9-11,14-17,19H,8,12-13,18,20H2,1-2H3,(H,29,30)/b26-21+
Standard InChI Key: WQIJLHZEPPNDQL-YYADALCUSA-N
Associated Targets(non-human)
Estrogen receptor beta 51 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 414.55 | Molecular Weight (Monoisotopic): 414.2307 | AlogP: 5.55 | #Rotatable Bonds: 10 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.55 | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.81 |
References
| 1. Imran Ahamad M, Prakash R, John AA, Wani Z, Yadav D, Bawankule DU, Luqman S, Khan F, Singh D, Gupta A.. (2020) Induced osteoblast differentiation by amide derivatives of stilbene: The possible osteogenic agents., 30 (11): [PMID:32247734] [10.1016/j.bmcl.2020.127138] |
Source
Source(1):