| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282779
Max Phase: Preclinical
Molecular Formula: C22H34N2O2
Molecular Weight: 358.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=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/C22H34N2O2/c1-13(2)24-20(26)18-6-5-16-15-12-23-19-11-14(25)7-9-22(19,4)17(15)8-10-21(16,18)3/h11,13,15-18,23H,5-10,12H2,1-4H3,(H,24,26)/t15-,16-,17-,18+,21-,22+/m0/s1
Standard InChI Key: RKHXSEWVQGJCRM-NGRIMYGSSA-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: 358.53 | Molecular Weight (Monoisotopic): 358.2620 | AlogP: 3.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: 1.29 |
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):