| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3244671
Max Phase: Preclinical
Molecular Formula: C25H26O4
Molecular Weight: 390.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC(O)COc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1
Standard InChI: InChI=1S/C25H26O4/c26-15-21(28)16-29-22-10-6-18(7-11-22)25-23(17-4-2-1-3-5-17)12-8-19-14-20(27)9-13-24(19)25/h1-7,9-11,13-14,21,23,25-28H,8,12,15-16H2/t21?,23-,25+/m1/s1
Standard InChI Key: ZFQXHEGIFFPBHJ-UXUFEPEVSA-N
Associated Targets(non-human)
Estrogen receptor alpha 180 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: 390.48 | Molecular Weight (Monoisotopic): 390.1831 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.18 | CX Basic pKa: | CX LogP: 4.49 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: 0.66 |
References
| 1. Tatee T, Carlson KE, Katzenellenbogen JA, Robertson DW, Katzenellenbogen BS.. (1979) Antiestrogens and antiestrogen metabolites: preparation of tritium-labeled (+/-)-cis-3-[p-(1,2,3,4-tetrahydro-6-methoxy-2-phenyl-1-naphthyl)phenoxyl]-1,2-propanediol (U-23469) and characterization and synthesis of a biologically important metabolite., 22 (12): [PMID:536996] [10.1021/jm00198a015] |
Source
Source(1):