| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3249707
Max Phase: Preclinical
Molecular Formula: C31H42ClNO2
Molecular Weight: 459.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOc1ccc2c(c1)C(Cc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.Cl
Standard InChI: InChI=1S/C31H41NO2.ClH/c1-4-32(5-2)17-18-34-24-11-12-25-26-15-16-31(3)29(13-14-30(31)33)28(26)20-23(27(25)21-24)19-22-9-7-6-8-10-22;/h6-12,20-21,26,28-30,33H,4-5,13-19H2,1-3H3;1H/t26-,28-,29+,30+,31+;/m1./s1
Standard InChI Key: YPJKQYQTUBQQOA-HFFDHFEDSA-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: 459.67 | Molecular Weight (Monoisotopic): 459.3137 | AlogP: 6.32 | #Rotatable Bonds: 8 |
| 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: 9.33 | CX LogP: 6.22 | CX LogD: 4.30 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: 0.79 |
References
| 1. Clark ER, Omar AM, Prestwich G.. (1977) Potential steroidal antiestrogens., 20 (8): [PMID:894681] [10.1021/jm00218a022] |
Source
Source(1):