ID: ALA501616
Chembl Id: CHEMBL501616
PubChem CID: 25147747
Max Phase: Preclinical
Molecular Formula: C35H46Cl3N3O
Molecular Weight: 631.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
Standard InChI: InChI=1S/C35H46Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-35(42)33-27(2)34(28-19-21-29(36)22-20-28)41(40-33)32-24-23-30(37)26-31(32)38/h10-11,19-24,26H,3-9,12-18,25H2,1-2H3,(H,39,42)/b11-10-
Standard InChI Key: NKEFVSDMFBNDPK-KHPPLWFESA-N
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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: 631.13 | Molecular Weight (Monoisotopic): 629.2706 | AlogP: 11.58 | #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: 12.60 | CX LogD: 12.60 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.11 | Np Likeness Score: -0.63 |
| 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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