| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1077532
Max Phase: Preclinical
Molecular Formula: C33H48F2N2O2
Molecular Weight: 542.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCN(C(=O)c1c(F)cccc1F)[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/C33H48F2N2O2/c1-5-6-7-8-9-21-37(31(39)30-25(34)11-10-12-26(30)35)28-16-14-23-22-13-15-27-32(2,20-18-29(38)36(27)4)24(22)17-19-33(23,28)3/h10-12,22-24,27-28H,5-9,13-21H2,1-4H3/t22-,23-,24-,27+,28-,32+,33-/m0/s1
Standard InChI Key: AIDJQJZVMDKRAL-MHHCFFDOSA-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: 542.76 | Molecular Weight (Monoisotopic): 542.3684 | AlogP: 7.61 | #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: 7.11 | CX LogD: 7.11 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: 0.33 |
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):