| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349162
Max Phase: Preclinical
Molecular Formula: C27H44N2O2
Molecular Weight: 428.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H44N2O2/c1-24(2,3)16-25(4,5)29-23(31)20-10-9-18-17-8-11-21-27(7,15-13-22(30)28-21)19(17)12-14-26(18,20)6/h13,15,17-21H,8-12,14,16H2,1-7H3,(H,28,30)(H,29,31)/t17-,18-,19-,20+,21?,26-,27+/m0/s1
Standard InChI Key: DFOUYXDPGWIRCV-KBFNAUCFSA-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: 428.66 | Molecular Weight (Monoisotopic): 428.3403 | AlogP: 5.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.50 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: 1.34 |
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):