| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA427881
Max Phase: Preclinical
Molecular Formula: C28H38N2O3
Molecular Weight: 450.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(c1ccc(OC(=O)N2CCCCCCC2)cc1)c1ccc(N(C)C(C)=O)cc1
Standard InChI: InChI=1S/C28H38N2O3/c1-5-28(6-2,23-12-16-25(17-13-23)29(4)22(3)31)24-14-18-26(19-15-24)33-27(32)30-20-10-8-7-9-11-21-30/h12-19H,5-11,20-21H2,1-4H3
Standard InChI Key: BHHTXNSLCXJWDG-UHFFFAOYSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 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: 450.62 | Molecular Weight (Monoisotopic): 450.2882 | AlogP: 6.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 6.10 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -0.86 |
References
| 1. Hosoda S, Hashimoto Y.. (2007) 3,3-diphenylpentane skeleton as a steroid skeleton substitute: novel inhibitors of human 5alpha-reductase 1., 17 (19): [PMID:17686629] [10.1016/j.bmcl.2007.07.039] |
Source
Source(1):