| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706585
Max Phase: Preclinical
Molecular Formula: C24H36N2O2
Molecular Weight: 384.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(C)C(=O)C=C[C@]4(C)C3CC[C@@]21C
Standard InChI: InChI=1S/C24H36N2O2/c1-6-26(7-2)22(28)19-9-8-17-16-14-25-21-15(3)20(27)11-13-24(21,5)18(16)10-12-23(17,19)4/h11,13,16-19,25H,6-10,12,14H2,1-5H3/t16?,17?,18?,19-,23+,24-/m1/s1
Standard InChI Key: YKTBZEAZRCZTMY-FNGIOQARSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 Activities
Steroid 5-alpha-reductase 2 937 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: 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: 384.56 | Molecular Weight (Monoisotopic): 384.2777 | AlogP: 3.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.49 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: 1.25 |
References
| 1. Frye SV, Haffner CD, Maloney PR, Mook RA, Dorsey GF, Hiner RN, Cribbs CM, Wheeler TN, Ray JA, Andrews RC.. (1994) 6-Azasteroids: structure-activity relationships for inhibition of type 1 and 2 human 5 alpha-reductase and human adrenal 3 beta-hydroxy-delta 5-steroid dehydrogenase/3-keto-delta 5-steroid isomerase., 37 (15): [PMID:8057283] [10.1021/jm00041a014] |
Source
Source(1):