| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266995
Max Phase: Preclinical
Molecular Formula: C33H40N2O2
Molecular Weight: 496.70
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1
Standard InChI: InChI=1S/C33H40N2O2/c1-32-17-15-24(36)19-22(32)11-14-26-28(32)16-18-33(2)29(26)20-27-30(21-9-12-25(37-3)13-10-21)35(34-31(27)33)23-7-5-4-6-8-23/h4-10,12-13,22,26-30H,11,14-20H2,1-3H3/t22-,26+,27+,28-,29-,30+,32-,33-/m0/s1
Standard InChI Key: BVAFKEYBCKSUCA-AXKKTUBASA-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: 496.70 | Molecular Weight (Monoisotopic): 496.3090 | AlogP: 7.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.48 | CX LogP: 7.54 | CX LogD: 7.54 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: 0.92 |
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):