| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266698
Max Phase: Preclinical
Molecular Formula: C19H24O3
Molecular Weight: 300.40
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](C=CC45OC4C(=O)CC[C@]35C)[C@@H]1CCC2=O
Standard InChI: InChI=1S/C19H24O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h5,10-13,16H,3-4,6-9H2,1-2H3/t11-,12-,13-,16?,17-,18+,19?/m0/s1
Standard InChI Key: AQSRLQCYQQLAEC-SOJMQHQVSA-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: 300.40 | Molecular Weight (Monoisotopic): 300.1725 | AlogP: 3.07 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: 2.63 |
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):