| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2115222
Max Phase: Preclinical
Molecular Formula: C27H29ClF6N2O2
Molecular Weight: 562.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CNC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1c(C(F)(F)F)cccc1C(F)(F)F
Standard InChI: InChI=1S/C27H29ClF6N2O2/c1-24-10-8-15-13(12-35-22-20(28)19(37)9-11-25(15,22)2)14(24)6-7-18(24)23(38)36-21-16(26(29,30)31)4-3-5-17(21)27(32,33)34/h3-5,13-15,18,35H,6-12H2,1-2H3,(H,36,38)/t13-,14-,15-,18+,24-,25+/m0/s1
Standard InChI Key: FIRKCWVDFVAVJO-QNLPRMKJSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 Activities
Steroid 5-alpha-reductase 2 937 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: 562.98 | Molecular Weight (Monoisotopic): 562.1822 | AlogP: 7.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.80 | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: 0.49 |
References
| 1. Frye SV, Haffner CD, Maloney PR, Hiner RN, Dorsey GF, Noe RA, Unwalla RJ, Batchelor KW, Bramson HN, Stuart JD.. (1995) 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 by 6-azaandrost-4-en-3-ones: optimization of the C17 substituent., 38 (14): [PMID:7629802] [10.1021/jm00014a015] |
| 2. Frye SV, Haffner CD, Maloney PR, Hiner RN, Dorsey GF, Noe RA, Unwalla RJ, Batchelor KW, Bramson HN, Stuart JD.. (1995) 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 by 6-azaandrost-4-en-3-ones: optimization of the C17 substituent., 38 (14): [PMID:7629802] [10.1021/jm00014a015] |
Source
Source(1):