| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1079154
Max Phase: Preclinical
Molecular Formula: C29H50N2O2
Molecular Weight: 458.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCN(C(=O)CCCC)[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/C29H50N2O2/c1-6-8-10-20-31(27(33)11-9-7-2)25-15-13-22-21-12-14-24-28(3,19-17-26(32)30(24)5)23(21)16-18-29(22,25)4/h21-25H,6-20H2,1-5H3/t21-,22-,23-,24+,25-,28+,29-/m0/s1
Standard InChI Key: UXPXDVPWMPHDER-QTRBIBNASA-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: 458.73 | Molecular Weight (Monoisotopic): 458.3872 | AlogP: 6.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.43 | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: 0.65 |
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):