| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190333
Max Phase: Preclinical
Molecular Formula: C31H36N2O3
Molecular Weight: 484.64
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12
Standard InChI: InChI=1S/C31H36N2O3/c1-30-13-11-22(36-29(35)19-7-8-19)16-21(30)9-10-23-24(30)12-14-31(2)25(23)15-20(17-34)28(31)33-18-32-26-5-3-4-6-27(26)33/h3-6,9,17-19,22-25H,7-8,10-16H2,1-2H3/t22-,23+,24-,25-,30-,31-/m0/s1
Standard InChI Key: ULZZMPJXVPDYGL-FFHPPBJFSA-N
Associated Targets(non-human)
Steroid 5-alpha-reductase 1 193 Activities
Steroid 5-alpha-reductase 2 53 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 484.64 | Molecular Weight (Monoisotopic): 484.2726 | AlogP: 6.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.95 | CX LogP: 4.97 | CX LogD: 4.96 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: 0.78 |
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):