| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA162674
Max Phase: Preclinical
Molecular Formula: C31H38N2O2
Molecular Weight: 470.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CCC3C(C[C@H]4NC(=O)CCC34C)C1CCC2C(=O)NC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C31H38N2O2/c1-30-17-15-24-22(19-26-31(24,2)18-16-27(34)32-26)23(30)13-14-25(30)29(35)33-28(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22-26,28H,13-19H2,1-2H3,(H,32,34)(H,33,35)/t22?,23?,24?,25?,26-,30?,31?/m1/s1
Standard InChI Key: FFCJVOCWSIJRMF-BYHUUYCLSA-N
Associated Targets(non-human)
Steroid 5-alpha-reductase 312 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: 470.66 | Molecular Weight (Monoisotopic): 470.2933 | AlogP: 5.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.29 | CX Basic pKa: | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.61 | Np Likeness Score: 0.55 |
References
| 1. Ishibashi K, Kurata H, Kojima K, Horikoshi H. (1994) Synthesis of B-NOR-4-AZA-5-androstane compound as 5-reductase inhibitor, 4 (5): [10.1016/S0960-894X(01)80189-X] |
Source
Source(1):