| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1079183
Max Phase: Preclinical
Molecular Formula: C30H44N2O3
Molecular Weight: 480.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N(C(=O)C(C)C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
Standard InChI: InChI=1S/C30H44N2O3/c1-19(2)28(34)32(20-7-9-21(35-6)10-8-20)26-14-12-23-22-11-13-25-29(3,18-16-27(33)31(25)5)24(22)15-17-30(23,26)4/h7-10,19,22-26H,11-18H2,1-6H3/t22-,23-,24-,25+,26-,29+,30-/m0/s1
Standard InChI Key: RVWWYYYXZGBXRH-RJXFYEIWSA-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: 480.69 | Molecular Weight (Monoisotopic): 480.3352 | AlogP: 5.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: 0.64 |
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):