| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2092908
Max Phase: Preclinical
Molecular Formula: C20H25IO2
Molecular Weight: 424.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C[C@H](/C=C\I)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C20H25IO2/c1-20-11-13(8-9-21)19-15-5-3-14(22)10-12(15)2-4-16(19)17(20)6-7-18(20)23/h3,5,8-10,13,16-19,22-23H,2,4,6-7,11H2,1H3/b9-8-/t13-,16-,17-,18-,19+,20-/m0/s1
Standard InChI Key: BLGSUUFKFHIHOU-AMHJZTKYSA-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: 424.32 | Molecular Weight (Monoisotopic): 424.0899 | AlogP: 4.78 | #Rotatable Bonds: 1 |
| 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: 10.30 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: 2.03 |
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):