| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078522
Max Phase: Preclinical
Molecular Formula: C26H36O3
Molecular Weight: 396.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(CC)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O
Standard InChI: InChI=1S/C26H36O3/c1-4-25(5-2)14-15-26(29-23(25)28)13-11-22-21-8-6-17-16-18(27)7-9-19(17)20(21)10-12-24(22,26)3/h7,9,16,20-22,27H,4-6,8,10-15H2,1-3H3/t20-,21-,22+,24+,26-/m1/s1
Standard InChI Key: AUOITVULWUFCQN-ISKHGZDKSA-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: 396.57 | Molecular Weight (Monoisotopic): 396.2664 | AlogP: 6.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.33 | CX Basic pKa: | CX LogP: 6.77 | CX LogD: 6.77 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: 1.80 |
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):