| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266927
Max Phase: Preclinical
Molecular Formula: C23H32O2
Molecular Weight: 340.51
Associated Items:
Representations
Canonical SMILES: CCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
Standard InChI: InChI=1S/C23H32O2/c1-4-5-6-15-13-17-18-7-8-21(25)23(18,3)12-10-19(17)22(2)11-9-16(24)14-20(15)22/h9,11,14-15,17-19H,4-8,10,12-13H2,1-3H3/t15-,17-,18-,19-,22+,23-/m0/s1
Standard InChI Key: TYNLGMGANHYOFS-XIBJKWCDSA-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: 340.51 | Molecular Weight (Monoisotopic): 340.2402 | AlogP: 5.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: 2.30 |
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):