| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349170
Max Phase: Preclinical
Molecular Formula: C24H40N2O2
Molecular Weight: 388.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C24H40N2O2/c1-22(2,3)25-21(28)18-9-8-16-15-7-10-19-24(5,14-12-20(27)26(19)6)17(15)11-13-23(16,18)4/h15-19H,7-14H2,1-6H3,(H,25,28)/t15-,16-,17-,18+,19?,23-,24+/m0/s1
Standard InChI Key: NNVCQUGSNITOPM-MPUWMIDMSA-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 |
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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: 388.60 | Molecular Weight (Monoisotopic): 388.3090 | AlogP: 4.38 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.22 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: 1.12 |
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):