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ID: ALA457440
Max Phase: Preclinical
Molecular Formula: C34H45Cl2N3O
Molecular Weight: 582.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C34H45Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-34(40)32-27-33(28-18-20-29(35)21-19-28)39(38-32)31-24-22-30(36)23-25-31/h9-10,18-25,27H,2-8,11-17,26H2,1H3,(H,37,40)/b10-9-
Standard InChI Key: QBIRJKIKHWVOEU-KTKRTIGZSA-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)
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Mus musculus (284745 Activities)
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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: 582.66 | Molecular Weight (Monoisotopic): 581.2940 | AlogP: 10.61 | #Rotatable Bonds: 19 |
| 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: 11.48 | CX LogD: 11.48 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: -0.61 |
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):