| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2068060
Max Phase: Preclinical
Molecular Formula: C19H23BrO2
Molecular Weight: 363.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](Br)C[C@@H]12
Standard InChI: InChI=1S/C19H23BrO2/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-17H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17+,19+/m1/s1
Standard InChI Key: CSELWEPNDJXTQB-GJGATLCTSA-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: 363.30 | Molecular Weight (Monoisotopic): 362.0881 | AlogP: 4.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: 1.52 |
References
| 1. Heiman DF, Senderoff SG, Katzenellenbogen JA, Neeley RJ.. (1980) Estrogen receptor based imaging agents. 1. Synthesis and receptor binding affinity of some aromatic and D-ring halogenated estrogens., 23 (9): [PMID:7411555] [10.1021/jm00183a007] |
Source
Source(1):