| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA282037
Max Phase: Preclinical
Molecular Formula: C27H29ClF6N2O2
Molecular Weight: 562.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
Standard InChI: InChI=1S/C27H29ClF6N2O2/c1-24-9-7-16-14(12-35-22-21(28)20(37)8-10-25(16,22)2)15(24)5-6-18(24)23(38)36-19-11-13(26(29,30)31)3-4-17(19)27(32,33)34/h3-4,11,14-16,18,35H,5-10,12H2,1-2H3,(H,36,38)/t14?,15?,16?,18-,24+,25-/m1/s1
Standard InChI Key: WBCLDSQCYODIIE-FYXKBQMPSA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 1 755 Activities
Steroid 5-alpha-reductase 2 937 Activities
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3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I 15 Activities
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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: 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: 12.57 | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: 0.29 |
References
| 1. Kenny B, Ballard S, Blagg J, Fox D.. (1997) Pharmacological options in the treatment of benign prostatic hyperplasia., 40 (9): [PMID:9135028] [10.1021/jm960697s] |
Source
Source(1):