| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA121906
Max Phase: Preclinical
Molecular Formula: C21H19NO2
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccn1
Standard InChI: InChI=1S/C21H19NO2/c1-2-19(20-5-3-4-14-22-20)21(15-6-10-17(23)11-7-15)16-8-12-18(24)13-9-16/h3-14,23-24H,2H2,1H3
Standard InChI Key: UFZSXYOQWHOICY-UHFFFAOYSA-N
Associated Targets(non-human)
Estrogen receptor 420 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: 317.39 | Molecular Weight (Monoisotopic): 317.1416 | AlogP: 4.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.03 | CX Basic pKa: 4.29 | CX LogP: 5.05 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.21 |
References
| 1. Meyers MJ, Carlson KE, Katzenellenbogen JA.. (1998) Facile synthesis of high affinity styrylpyridine systems as inherently fluorescent ligands for the estrogen receptor., 8 (24): [PMID:9934476] [10.1016/s0960-894x(98)00652-0] |
Source
Source(1):