| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349180
Max Phase: Preclinical
Molecular Formula: C21H31NO2
Molecular Weight: 329.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CC[C@H]2C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
Standard InChI: InChI=1S/C21H31NO2/c1-20-11-8-14-15(17(20)9-12-21(20)10-3-13-24-21)4-6-18-16(14)5-7-19(23)22(18)2/h6,14-17H,3-5,7-13H2,1-2H3/t14-,15+,16+,17-,20-,21-/m0/s1
Standard InChI Key: BPRIGTHVTULYGO-NWUJQAFJSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 2 937 Activities
Associated Targets(non-human)
Androgen Receptor 5522 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: 329.48 | Molecular Weight (Monoisotopic): 329.2355 | AlogP: 4.13 | #Rotatable Bonds: 0 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: 1.72 |
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] |
| 2. 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):