| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1628177
Max Phase: Preclinical
Molecular Formula: C23H30O3
Molecular Weight: 354.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](CC)C[C@@]21C
Standard InChI: InChI=1S/C23H30O3/c1-4-10-23(26)20(25)12-19-18-8-6-15-11-16(24)7-9-17(15)21(18)14(5-2)13-22(19,23)3/h7,9,11,14,18-21,24-26H,5-6,8,12-13H2,1-3H3/t14-,18-,19-,20+,21+,22-,23-/m0/s1
Standard InChI Key: FWNPTFPKAIDNJE-WZRDEOCJSA-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: 354.49 | Molecular Weight (Monoisotopic): 354.2195 | AlogP: 3.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: 1.93 |
References
| 1. Napolitano E, Fiaschi R, Carlson KE, Katzenellenbogen JA.. (1995) 11 beta-Substituted estradiol derivatives, potential high-affinity carbon-11-labeled probes for the estrogen receptor: a structure-affinity relationship study., 38 (3): [PMID:7853335] [10.1021/jm00003a005] |
Source
Source(1):