| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182135
Max Phase: Preclinical
Molecular Formula: C30H37FN2O2
Molecular Weight: 476.64
Associated Items:
Representations
Canonical SMILES: CC(=O)N1N=C(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccc(F)cc1
Standard InChI: InChI=1S/C30H37FN2O2/c1-18(34)33-28(19-4-7-21(31)8-5-19)17-27(32-33)26-11-10-24-23-9-6-20-16-22(35)12-14-29(20,2)25(23)13-15-30(24,26)3/h4-8,11,22-25,28,35H,9-10,12-17H2,1-3H3/t22-,23-,24-,25-,28-,29-,30-/m0/s1
Standard InChI Key: LEMJSYMGTTYKTD-RDYGGXDKSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 2 937 Activities
Steroid 5-alpha-reductase 1 755 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 476.64 | Molecular Weight (Monoisotopic): 476.2839 | AlogP: 6.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.90 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: 0.82 |
References
| 1. Huo H, Li G, Shi B, Li J.. (2022) Recent advances on synthesis and biological activities of C-17 aza-heterocycle derived steroids., 69 [PMID:35749841] [10.1016/j.bmc.2022.116882] |
Source
Source(1):