| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282771
Max Phase: Preclinical
Molecular Formula: C31H37N3O2
Molecular Weight: 483.66
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)NN(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C31H37N3O2/c1-30-18-16-26-24(20-32-28-19-23(35)15-17-31(26,28)2)25(30)13-14-27(30)29(36)33-34(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,19,24-27,32H,13-18,20H2,1-2H3,(H,33,36)/t24-,25-,26-,27+,30-,31+/m0/s1
Standard InChI Key: MQOUPVQZLSJCNN-PMWCCKDCSA-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: 483.66 | Molecular Weight (Monoisotopic): 483.2886 | AlogP: 5.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.56 | CX Basic pKa: 1.42 | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.54 | Np Likeness Score: 0.86 |
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):