| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3088216
Max Phase: Preclinical
Molecular Formula: C23H27NO2
Molecular Weight: 349.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC2(CCCCC2)CN(Cc2ccccc2)[C@H]1Cc1ccccc1
Standard InChI: InChI=1S/C23H27NO2/c25-22-21(16-19-10-4-1-5-11-19)24(17-20-12-6-2-7-13-20)18-23(26-22)14-8-3-9-15-23/h1-2,4-7,10-13,21H,3,8-9,14-18H2/t21-/m0/s1
Standard InChI Key: LAILGRMGOOTHNT-NRFANRHFSA-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: 349.47 | Molecular Weight (Monoisotopic): 349.2042 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.94 | CX LogP: 5.32 | CX LogD: 5.19 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: 0.20 |
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):