| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282781
Max Phase: Preclinical
Molecular Formula: C25H40N2O2
Molecular Weight: 400.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
Standard InChI: InChI=1S/C25H40N2O2/c1-15(2)27(16(3)4)23(29)21-8-7-19-18-14-26-22-13-17(28)9-11-25(22,6)20(18)10-12-24(19,21)5/h13,15-16,18-21,26H,7-12,14H2,1-6H3/t18-,19-,20-,21+,24-,25+/m0/s1
Standard InChI Key: AXPJMLFGPWGBER-HQKDKDJQSA-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: 400.61 | Molecular Weight (Monoisotopic): 400.3090 | AlogP: 4.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.04 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: 1.11 |
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):