ID: ALA457879
Chembl Id: CHEMBL457879
PubChem CID: 44588400
Max Phase: Preclinical
Molecular Formula: C32H42Cl3N3O
Molecular Weight: 591.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
Standard InChI: InChI=1S/C32H42Cl3N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-36-32(39)29-24-31(25-16-18-26(33)19-17-25)38(37-29)30-21-20-27(34)23-28(30)35/h16-21,23-24H,2-15,22H2,1H3,(H,36,39)
Standard InChI Key: MYQBDEHSVXOBHO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 591.07 | Molecular Weight (Monoisotopic): 589.2393 | AlogP: 10.71 | #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: 11.56 | CX LogD: 11.56 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -1.00 |
| 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] |
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