| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3249706
Max Phase: Preclinical
Molecular Formula: C29H38ClNO2
Molecular Weight: 431.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCCN(C)C)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1C=C2c1ccccc1.Cl
Standard InChI: InChI=1S/C29H37NO2.ClH/c1-19-16-21(32-15-14-30(3)4)17-25-23(20-8-6-5-7-9-20)18-24-22(28(19)25)12-13-29(2)26(24)10-11-27(29)31;/h5-9,16-18,22,24,26-27,31H,10-15H2,1-4H3;1H/t22-,24+,26-,27-,29-;/m0./s1
Standard InChI Key: XAIWHKIIHHEPLM-UUGCZQAASA-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: 431.62 | Molecular Weight (Monoisotopic): 431.2824 | AlogP: 5.65 | #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: 5.58 | CX LogD: 4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.66 | 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):