| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282772
Max Phase: Preclinical
Molecular Formula: C32H50N2O2
Molecular Weight: 494.76
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)NC(C1CCCCC1)C1CCCCC1
Standard InChI: InChI=1S/C32H50N2O2/c1-31-18-16-26-24(20-33-28-19-23(35)15-17-32(26,28)2)25(31)13-14-27(31)30(36)34-29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h19,21-22,24-27,29,33H,3-18,20H2,1-2H3,(H,34,36)/t24-,25-,26-,27+,31-,32+/m0/s1
Standard InChI Key: VDVNFOPJZDPHSZ-JPFNMMHYSA-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: 494.76 | Molecular Weight (Monoisotopic): 494.3872 | AlogP: 6.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.87 | CX LogP: 6.03 | CX LogD: 6.03 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: 0.94 |
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):