| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA515838
Max Phase: Preclinical
Molecular Formula: C33H44Cl3N3O
Molecular Weight: 605.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
Standard InChI: InChI=1S/C33H44Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-37-33(40)31-25(2)32(26-17-19-27(34)20-18-26)39(38-31)30-22-21-28(35)24-29(30)36/h17-22,24H,3-16,23H2,1-2H3,(H,37,40)
Standard InChI Key: SELCMUBIMDJGAZ-UHFFFAOYSA-N
Associated Targets(Human)
PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
Associated Targets(non-human)
PRP19 Pre-mRNA-splicing factor 19 (11 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus (775804 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 |
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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: 605.09 | Molecular Weight (Monoisotopic): 603.2550 | AlogP: 11.02 | #Rotatable Bonds: 18 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 12.07 | CX LogD: 12.07 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.15 | Np Likeness Score: -0.92 |
References
| 1. Alvarado M, Goya P, Macías-González M, Pavón FJ, Serrano A, Jagerovic N, Elguero J, Gutiérrez-Rodríguez A, García-Granda S, Suardíaz M, Rodríguez de Fonseca F.. (2008) Antiobesity designed multiple ligands: Synthesis of pyrazole fatty acid amides and evaluation as hypophagic agents., 16 (23): [PMID:18952442] [10.1016/j.bmc.2008.10.023] |
Source
Source(1):