| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368610
Max Phase: Preclinical
Molecular Formula: C25H36Cl3NO2
Molecular Weight: 452.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@](C)(c1ccc(O)cc1)[C@H](CCCCN(CCCl)CCCl)c1ccc(O)cc1.Cl
Standard InChI: InChI=1S/C25H35Cl2NO2.ClH/c1-3-25(2,21-9-13-23(30)14-10-21)24(20-7-11-22(29)12-8-20)6-4-5-17-28(18-15-26)19-16-27;/h7-14,24,29-30H,3-6,15-19H2,1-2H3;1H/t24-,25-;/m1./s1
Standard InChI Key: LTJKPHQSUAWQNI-JIMLSGQQSA-N
Associated Targets(non-human)
Estrogen receptor 1901 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: 452.47 | Molecular Weight (Monoisotopic): 451.2045 | AlogP: 6.50 | #Rotatable Bonds: 13 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.90 | CX Basic pKa: 6.72 | CX LogP: 7.16 | CX LogD: 7.07 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.27 | Np Likeness Score: -0.17 |
References
| 1. Köhle H, Krohn K, Leclercq G.. (1989) Hexestrol-linked cytotoxic agents: synthesis and binding affinity for estrogen receptors., 32 (7): [PMID:2544725] [10.1021/jm00127a023] |
Source
Source(1):