| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349166
Max Phase: Preclinical
Molecular Formula: C24H40N2O3
Molecular Weight: 404.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)[C@H]1CCC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)OC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C24H40N2O3/c1-6-26(7-2)21(27)19-10-8-9-17-16-11-12-20-24(4,15-29-22(28)25(20)5)18(16)13-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,23-,24+/m0/s1
Standard InChI Key: LGKOHXBHQYUHPI-ZOGIJGBBSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 2 937 Activities
Associated Targets(non-human)
Steroid 5-alpha-reductase 312 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Androgen Receptor 5522 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: 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 |
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Properties
| Molecular Weight: 404.60 | Molecular Weight (Monoisotopic): 404.3039 | AlogP: 4.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.75 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: 0.76 |
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):