| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA456820
Max Phase: Preclinical
Molecular Formula: C34H46ClN3O
Molecular Weight: 548.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
Standard InChI: InChI=1S/C34H46ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-36-34(39)32-28-33(29-23-25-30(35)26-24-29)38(37-32)31-21-18-17-19-22-31/h9-10,17-19,21-26,28H,2-8,11-16,20,27H2,1H3,(H,36,39)/b10-9-
Standard InChI Key: IOEQILIYUDHSJY-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 548.22 | Molecular Weight (Monoisotopic): 547.3329 | AlogP: 9.96 | #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: 10.88 | CX LogD: 10.88 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: -0.66 |
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):