| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266984
Max Phase: Preclinical
Molecular Formula: C26H30O3
Molecular Weight: 390.52
Associated Items:
Representations
Canonical SMILES: C[C@]12C=CC(=O)C=C1[C@@H](OCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C26H30O3/c1-25-12-10-18(27)14-22(25)23(29-16-17-6-4-3-5-7-17)15-19-20-8-9-24(28)26(20,2)13-11-21(19)25/h3-7,10,12,14,19-21,23H,8-9,11,13,15-16H2,1-2H3/t19-,20-,21-,23-,25+,26-/m0/s1
Standard InChI Key: IQCHKGDJZDQALH-JYAKILMVSA-N
Associated Targets(Human)
Cytochrome P450 19A1 6099 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 390.52 | Molecular Weight (Monoisotopic): 390.2195 | AlogP: 5.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: 1.82 |
References
| 1. Adhikari N, Baidya SK, Jha T.. (2020) Effective anti-aromatase therapy to battle against estrogen-mediated breast cancer: Comparative SAR/QSAR assessment on steroidal aromatase inhibitors., 208 [PMID:33017749] [10.1016/j.ejmech.2020.112845] |
Source
Source(1):