| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282766
Max Phase: Preclinical
Molecular Formula: C23H35NO2
Molecular Weight: 357.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C23H35NO2/c1-14(2)11-20(26)19-6-5-17-16-13-24-21-12-15(25)7-9-23(21,4)18(16)8-10-22(17,19)3/h12,14,16-19,24H,5-11,13H2,1-4H3/t16-,17-,18-,19+,22-,23+/m0/s1
Standard InChI Key: XUEIZFLCTVGAEF-XEAGOBSMSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 2 937 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 357.54 | Molecular Weight (Monoisotopic): 357.2668 | AlogP: 4.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: 1.66 |
References
| 1. Kumar R, Kumar M. (2013) 3D-QSAR CoMFA and CoMSIA studies for design of potent human steroid 5-reductase inhibitors, 22 (1): [10.1007/s00044-012-0006-1] |
Source
Source(1):