| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078432
Max Phase: Preclinical
Molecular Formula: C23H38N2O2
Molecular Weight: 374.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C23H38N2O2/c1-5-14-25(15-26)20-9-7-17-16-6-8-19-22(2,13-11-21(27)24(19)4)18(16)10-12-23(17,20)3/h15-20H,5-14H2,1-4H3/t16-,17-,18-,19+,20-,22+,23-/m0/s1
Standard InChI Key: XHPVQFBYVYPXDZ-MAMZKFLISA-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: 374.57 | Molecular Weight (Monoisotopic): 374.2933 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| 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: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: 1.10 |
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):