| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1628175
Max Phase: Preclinical
Molecular Formula: C19H26O2
Molecular Weight: 286.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]21
Standard InChI: InChI=1S/C19H26O2/c1-11-10-19(2)16(7-8-17(19)21)15-5-3-12-9-13(20)4-6-14(12)18(11)15/h4,6,9,11,15-18,20-21H,3,5,7-8,10H2,1-2H3/t11-,15-,16-,17-,18+,19-/m0/s1
Standard InChI Key: DMSFWIJHZMGIJI-ARHYUZGJSA-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: 286.42 | Molecular Weight (Monoisotopic): 286.1933 | AlogP: 3.86 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: 2.13 |
References
| 1. Gantchev TG, Ali H, van Lier JE.. (1994) Quantitative structure-activity relationships/comparative molecular field analysis (QSAR/CoMFA) for receptor-binding properties of halogenated estradiol derivatives., 37 (24): [PMID:7990116] [10.1021/jm00050a013] |
Source
Source(1):