| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5188574
Max Phase: Preclinical
Molecular Formula: C28H33ClN2O
Molecular Weight: 449.04
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccn(-c4ccc(Cl)cc4)n3)=CC[C@@H]12
Standard InChI: InChI=1S/C28H33ClN2O/c1-27-14-11-21(32)17-18(27)3-8-22-23-9-10-25(28(23,2)15-12-24(22)27)26-13-16-31(30-26)20-6-4-19(29)5-7-20/h3-7,10,13,16,21-24,32H,8-9,11-12,14-15,17H2,1-2H3/t21-,22-,23-,24-,27-,28-/m0/s1
Standard InChI Key: WOKZBNRBGLSUQX-YPZLOKHQSA-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: 449.04 | Molecular Weight (Monoisotopic): 448.2281 | AlogP: 6.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.57 | CX LogP: 6.26 | CX LogD: 6.26 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: 0.75 |
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):