| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282770
Max Phase: Preclinical
Molecular Formula: C23H35N3O2
Molecular Weight: 385.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCNCC1
Standard InChI: InChI=1S/C23H35N3O2/c1-22-8-6-18-16(14-25-20-13-15(27)5-7-23(18,20)2)17(22)3-4-19(22)21(28)26-11-9-24-10-12-26/h13,16-19,24-25H,3-12,14H2,1-2H3/t16-,17-,18-,19+,22-,23+/m0/s1
Standard InChI Key: VWNKOTRIVOSAHS-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: 385.55 | Molecular Weight (Monoisotopic): 385.2729 | AlogP: 2.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 1.43 | CX LogD: 0.87 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.73 | 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):