| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282782
Max Phase: Preclinical
Molecular Formula: C29H42N2O2
Molecular Weight: 450.67
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)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C29H42N2O2/c1-27-8-6-23-21(16-30-25-12-20(32)5-7-28(23,25)2)22(27)3-4-24(27)26(33)31-29-13-17-9-18(14-29)11-19(10-17)15-29/h12,17-19,21-24,30H,3-11,13-16H2,1-2H3,(H,31,33)/t17?,18?,19?,21-,22-,23-,24+,27-,28+,29?/m0/s1
Standard InChI Key: FMINZTNMQYSSFY-QOFLHBTFSA-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: 450.67 | Molecular Weight (Monoisotopic): 450.3246 | AlogP: 4.99 | #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: 0.88 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: 0.95 |
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):