| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078622
Max Phase: Preclinical
Molecular Formula: C24H40N2O2
Molecular Weight: 388.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C24H40N2O2/c1-4-5-6-15-26(16-27)21-10-8-18-17-7-9-20-23(2,14-12-22(28)25-20)19(17)11-13-24(18,21)3/h16-21H,4-15H2,1-3H3,(H,25,28)/t17-,18-,19-,20+,21-,23+,24-/m0/s1
Standard InChI Key: ZZQSLUGWPJAXHY-WIEXBFLVSA-N
Associated Targets(Human)
3-keto-steroid reductase 330 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: 388.60 | Molecular Weight (Monoisotopic): 388.3090 | AlogP: 4.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: 1.19 |
References
| 1. Bellavance E, Luu-The V, Poirier D.. (2009) Potent and selective steroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 7, an enzyme that catalyzes the reduction of the key hormones estrone and dihydrotestosterone., 52 (23): [PMID:19772289] [10.1021/jm900921c] |
Source
Source(1):