| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078932
Max Phase: Preclinical
Molecular Formula: C24H30O4
Molecular Weight: 382.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)C1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O
Standard InChI: InChI=1S/C24H30O4/c1-14(25)17-8-11-24(28-22(17)27)12-9-21-20-5-3-15-13-16(26)4-6-18(15)19(20)7-10-23(21,24)2/h4,6,13,17,19-21,26H,3,5,7-12H2,1-2H3/t17?,19-,20-,21+,23+,24+/m1/s1
Standard InChI Key: LUALZWQHRACQND-BBANHMEPSA-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: 382.50 | Molecular Weight (Monoisotopic): 382.2144 | AlogP: 4.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 4.83 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 1.93 |
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):