| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA25183
Max Phase: Preclinical
Molecular Formula: C28H32F6N2O2
Molecular Weight: 542.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)[C@@]2(C)CCC1=O
Standard InChI: InChI=1S/C28H32F6N2O2/c1-14-22(37)9-11-26(3)18-8-10-25(2)17(16(18)13-35-23(14)26)6-7-20(25)24(38)36-21-12-15(27(29,30)31)4-5-19(21)28(32,33)34/h4-5,12,16-18,20,35H,6-11,13H2,1-3H3,(H,36,38)/t16?,17?,18?,20-,25+,26-/m1/s1
Standard InChI Key: VEBGFZDIXSWIAZ-NLVWCVCDSA-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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3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I 15 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: 542.56 | Molecular Weight (Monoisotopic): 542.2368 | AlogP: 6.97 | #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: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: 0.40 |
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):