| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA414199
Max Phase: Preclinical
Molecular Formula: C18H19I3O2
Molecular Weight: 648.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(c1ccc(O)c(I)c1)C(CC)c1cc(I)c(O)c(I)c1
Standard InChI: InChI=1S/C18H19I3O2/c1-3-12(10-5-6-17(22)14(19)7-10)13(4-2)11-8-15(20)18(23)16(21)9-11/h5-9,12-13,22-23H,3-4H2,1-2H3
Standard InChI Key: UJNOMSBKKJBHLS-UHFFFAOYSA-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: 648.06 | Molecular Weight (Monoisotopic): 647.8519 | AlogP: 6.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.49 | CX Basic pKa: | CX LogP: 8.15 | CX LogD: 7.89 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: 0.40 |
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):