| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3249316
Max Phase: Preclinical
Molecular Formula: C28H36ClNO2
Molecular Weight: 417.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc2c(c1)C(c1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.Cl
Standard InChI: InChI=1S/C28H35NO2.ClH/c1-28-14-13-22-21-10-9-20(31-16-15-29(2)3)17-24(21)23(19-7-5-4-6-8-19)18-25(22)26(28)11-12-27(28)30;/h4-10,17-18,22,25-27,30H,11-16H2,1-3H3;1H/t22-,25-,26+,27+,28+;/m1./s1
Standard InChI Key: VIFOXEYKRRUYSC-LLHDSXCVSA-N
Associated Targets(non-human)
Estrogen receptor alpha 45 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: 417.59 | Molecular Weight (Monoisotopic): 417.2668 | AlogP: 5.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 5.06 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.71 | Np Likeness Score: 0.80 |
References
| 1. Clark ER, Omar AM, Prestwich G.. (1977) Potential steroidal antiestrogens., 20 (8): [PMID:894681] [10.1021/jm00218a022] |
Source
Source(1):