| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266502
Max Phase: Preclinical
Molecular Formula: C22H36O
Molecular Weight: 316.53
Associated Items:
Representations
Canonical SMILES: CCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)CCCC=C12
Standard InChI: InChI=1S/C22H36O/c1-4-7-15-14-16-18-9-10-20(23)22(18,3)13-11-19(16)21(2)12-6-5-8-17(15)21/h8,15-16,18-20,23H,4-7,9-14H2,1-3H3/t15-,16-,18-,19-,20?,21-,22-/m0/s1
Standard InChI Key: QPWLPAJYJGUKSR-FYDINOQCSA-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: 316.53 | Molecular Weight (Monoisotopic): 316.2766 | AlogP: 5.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: 2.56 |
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):