| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1628172
Max Phase: Preclinical
Molecular Formula: C22H31FO2
Molecular Weight: 346.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C[C@H](CCCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C22H31FO2/c1-22-13-15(4-2-3-11-23)21-17-8-6-16(24)12-14(17)5-7-18(21)19(22)9-10-20(22)25/h6,8,12,15,18-21,24-25H,2-5,7,9-11,13H2,1H3/t15-,18-,19-,20-,21+,22-/m0/s1
Standard InChI Key: FBEUVWACMBTMOT-USUWBSJTSA-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: 346.49 | Molecular Weight (Monoisotopic): 346.2308 | AlogP: 4.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: 1.84 |
References
| 1. Napolitano E, Fiaschi R, Carlson KE, Katzenellenbogen JA.. (1995) 11 beta-substituted estradiol derivatives. 2. Potential carbon-11- and iodine-labeled probes for the estrogen receptor., 38 (14): [PMID:7629815] [10.1021/jm00014a028] |
Source
Source(1):