| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3249318
Max Phase: Preclinical
Molecular Formula: C22H32ClNO3
Molecular Weight: 357.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.Cl
Standard InChI: InChI=1S/C22H31NO3.ClH/c1-22-9-8-16-15-5-4-14(26-11-10-23(2)3)12-18(15)20(24)13-17(16)19(22)6-7-21(22)25;/h4-5,12,16-17,19,21,25H,6-11,13H2,1-3H3;1H/t16-,17-,19+,21+,22+;/m1./s1
Standard InChI Key: PXTCMQZIEDFNFZ-ICSYHUDISA-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: 357.49 | Molecular Weight (Monoisotopic): 357.2304 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 2.77 | CX LogD: 2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: 1.24 |
References
| 1. Clark ER, Omar AM, Prestwich G.. (1977) Potential steroidal antiestrogens., 20 (8): [PMID:894681] [10.1021/jm00218a022] |
Source
Source(1):