| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1077715
Max Phase: Preclinical
Molecular Formula: C23H36N2O2
Molecular Weight: 372.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](N5CCCC5=O)CC[C@H]4[C@@H]3CC[C@@H]12
Standard InChI: InChI=1S/C23H36N2O2/c1-22-13-11-20(26)24(3)18(22)8-6-15-16-7-9-19(25-14-4-5-21(25)27)23(16,2)12-10-17(15)22/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,22+,23-/m0/s1
Standard InChI Key: KHXMIGFJSMMWCX-GGYKVVAASA-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: 372.55 | Molecular Weight (Monoisotopic): 372.2777 | AlogP: 3.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: 1.18 |
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):