| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3088091
Max Phase: Preclinical
Molecular Formula: C16H21NO2
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC2(CCCCC2)CN[C@H]1Cc1ccccc1
Standard InChI: InChI=1S/C16H21NO2/c18-15-14(11-13-7-3-1-4-8-13)17-12-16(19-15)9-5-2-6-10-16/h1,3-4,7-8,14,17H,2,5-6,9-12H2/t14-/m0/s1
Standard InChI Key: YSQKUONPUQGIEO-AWEZNQCLSA-N
Associated Targets(non-human)
Testosterone 17-beta-dehydrogenase 3 232 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: 259.35 | Molecular Weight (Monoisotopic): 259.1572 | AlogP: 2.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.44 | CX LogP: 3.21 | CX LogD: 3.20 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: 0.64 |
References
| 1. Djigoué GB, Kenmogne LC, Roy J, Poirier D.. (2013) Synthesis of 3-spiromorpholinone androsterone derivatives as inhibitors of 17β-hydroxysteroid dehydrogenase type 3., 23 (23): [PMID:24144853] [10.1016/j.bmcl.2013.09.072] |
| 2. Djigoué GB, Kenmogne LC, Roy J, Maltais R, Poirier D.. (2015) Design, chemical synthesis and biological evaluation of 3-spiromorpholinone/3-spirocarbamate androsterone derivatives as inhibitors of 17β-hydroxysteroid dehydrogenase type 3., 23 (17): [PMID:26277760] [10.1016/j.bmc.2015.07.049] |
Source
Source(1):