| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078136
Max Phase: Preclinical
Molecular Formula: C31H38N2O2
Molecular Weight: 470.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C(=O)c3ccccc3)c3ccccc3)CC[C@@H]12
Standard InChI: InChI=1S/C31H38N2O2/c1-30-20-18-28(34)32-26(30)15-13-23-24-14-16-27(31(24,2)19-17-25(23)30)33(22-11-7-4-8-12-22)29(35)21-9-5-3-6-10-21/h3-12,23-27H,13-20H2,1-2H3,(H,32,34)/t23-,24-,25-,26+,27-,30+,31-/m0/s1
Standard InChI Key: ULNRRYMAFMPEIP-DGOOMPMGSA-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: 470.66 | Molecular Weight (Monoisotopic): 470.2933 | AlogP: 6.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.58 | Np Likeness Score: 0.44 |
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):