| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2282777
Max Phase: Preclinical
Molecular Formula: C33H40N2O2
Molecular Weight: 496.70
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)N(Cc1ccccc1)Cc1ccccc1
Standard InChI: InChI=1S/C33H40N2O2/c1-32-18-16-28-26(20-34-30-19-25(36)15-17-33(28,30)2)27(32)13-14-29(32)31(37)35(21-23-9-5-3-6-10-23)22-24-11-7-4-8-12-24/h3-12,19,26-29,34H,13-18,20-22H2,1-2H3/t26-,27-,28-,29+,32-,33+/m0/s1
Standard InChI Key: XJGWADQSTGWSKW-PZHOLMOWSA-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: 496.70 | Molecular Weight (Monoisotopic): 496.3090 | AlogP: 6.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.31 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.54 | Np Likeness Score: 0.72 |
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):