| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266818
Max Phase: Preclinical
Molecular Formula: C21H32O2
Molecular Weight: 316.49
Associated Items:
Representations
Canonical SMILES: CCC1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Standard InChI: InChI=1S/C21H32O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h12-13,15-17,19,23H,4-11H2,1-3H3/t13?,15-,16-,17-,19-,20+,21-/m0/s1
Standard InChI Key: LHNCJGDXSWMLPL-CZPFUSMVSA-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: 316.49 | Molecular Weight (Monoisotopic): 316.2402 | AlogP: 4.52 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: 2.47 |
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):