| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3706584
Max Phase: Preclinical
Molecular Formula: C29H40N2O2
Molecular Weight: 448.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C=CC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C29H40N2O2/c1-27-8-6-23-21(16-30-25-12-20(32)5-7-28(23,25)2)22(27)3-4-24(27)26(33)31-29-13-17-9-18(14-29)11-19(10-17)15-29/h5,7,12,17-19,21-24,30H,3-4,6,8-11,13-16H2,1-2H3,(H,31,33)/t17?,18?,19?,21?,22?,23?,24-,27+,28-,29?/m1/s1
Standard InChI Key: MSFRWPLRCGZNMZ-ILAFJMMVSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 Activities
Steroid 5-alpha-reductase 2 937 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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 |
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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: 448.65 | Molecular Weight (Monoisotopic): 448.3090 | AlogP: 4.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.88 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: 1.03 |
References
| 1. Frye SV, Haffner CD, Maloney PR, Mook RA, Dorsey GF, Hiner RN, Cribbs CM, Wheeler TN, Ray JA, Andrews RC.. (1994) 6-Azasteroids: structure-activity relationships for inhibition of type 1 and 2 human 5 alpha-reductase and human adrenal 3 beta-hydroxy-delta 5-steroid dehydrogenase/3-keto-delta 5-steroid isomerase., 37 (15): [PMID:8057283] [10.1021/jm00041a014] |
Source
Source(1):