| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3349293
Max Phase: Preclinical
Molecular Formula: C22H35NO2
Molecular Weight: 345.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
Standard InChI: InChI=1S/C22H35NO2/c1-20-11-9-19(24)23(3)18(20)6-5-15-16(20)7-12-21(2)17(15)8-13-22(21)10-4-14-25-22/h15-18H,4-14H2,1-3H3/t15-,16+,17+,18?,20-,21+,22+/m1/s1
Standard InChI Key: QNMBJXHTULXJII-ULLFSZOISA-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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Steroid 5-alpha-reductase 1 193 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: 345.53 | Molecular Weight (Monoisotopic): 345.2668 | AlogP: 4.40 | #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: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: 1.77 |
References
| 1. Rasmusson GH, Reynolds GF, Utne T, Jobson RB, Primka RL, Berman C, Brooks JR.. (1984) Azasteroids as inhibitors of rat prostatic 5 alpha-reductase., 27 (12): [PMID:6502599] [10.1021/jm00378a028] |
| 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):