| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349164
Max Phase: Preclinical
Molecular Formula: C22H34N2O2
Molecular Weight: 358.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C4=NCCO4)[C@@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C22H34N2O2/c1-21-10-8-16-14(15(21)5-6-17(21)20-23-12-13-26-20)4-7-18-22(16,2)11-9-19(25)24(18)3/h14-18H,4-13H2,1-3H3/t14-,15-,16-,17+,18?,21-,22+/m0/s1
Standard InChI Key: MCQUWTXHJRSZGA-DCHKUMJISA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 2 937 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: 358.53 | Molecular Weight (Monoisotopic): 358.2620 | AlogP: 3.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.90 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.09 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: 1.45 |
References
| 1. Rasmusson GH, Reynolds GF, Steinberg NG, Walton E, Patel GF, Liang T, Cascieri MA, Cheung AH, Brooks JR, Berman C.. (1986) Azasteroids: structure-activity relationships for inhibition of 5 alpha-reductase and of androgen receptor binding., 29 (11): [PMID:3783591] [10.1021/jm00161a028] |
Source
Source(1):