| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1077493
Max Phase: Preclinical
Molecular Formula: C33H49FN2O2
Molecular Weight: 524.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCN(C(=O)c1ccc(F)cc1)[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/C33H49FN2O2/c1-5-6-7-8-9-22-36(31(38)23-10-12-24(34)13-11-23)29-17-15-26-25-14-16-28-32(2,21-19-30(37)35(28)4)27(25)18-20-33(26,29)3/h10-13,25-29H,5-9,14-22H2,1-4H3/t25-,26-,27-,28+,29-,32+,33-/m0/s1
Standard InChI Key: PCYMQPWCQADZFL-QPBKRSJUSA-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: 524.77 | Molecular Weight (Monoisotopic): 524.3778 | AlogP: 7.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.97 | CX LogD: 6.97 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: 0.27 |
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):