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(E)-6-(2-((5-(4-(furan-2-yl)phenyl)-3-methyl-1H-pyrazol-4-yl)methyl)phenoxy)-4-methylhex-4-enoic acid ID: ALA4740848
Chembl Id: CHEMBL4740848
PubChem CID: 121269679
Max Phase: Preclinical
Molecular Formula: C28H28N2O4
Molecular Weight: 456.54
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C/C(=C\COc1ccccc1Cc1c(C)n[nH]c1-c1ccc(-c2ccco2)cc1)CCC(=O)O
Standard InChI: InChI=1S/C28H28N2O4/c1-19(9-14-27(31)32)15-17-34-26-7-4-3-6-23(26)18-24-20(2)29-30-28(24)22-12-10-21(11-13-22)25-8-5-16-33-25/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,29,30)(H,31,32)/b19-15+
Standard InChI Key: PMYDDALNNRJAMC-XDJHFCHBSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 456.54Molecular Weight (Monoisotopic): 456.2049AlogP: 6.43#Rotatable Bonds: 10Polar Surface Area: 88.35Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.23CX Basic pKa: 3.29CX LogP: 5.23CX LogD: 2.49Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.27Np Likeness Score: -0.22
References 1. Lagu B,Kluge AF,Tozzo E,Fredenburg R,Bell EL,Goddeeris MM,Dwyer P,Basinski A,Senaiar RS,Jaleel M,Tiwari NK,Panigrahi SK,Krishnamurthy NR,Takahashi T,Patane MA. (2018) Selective PPARδ Modulators Improve Mitochondrial Function: Potential Treatment for Duchenne Muscular Dystrophy (DMD)., 9 (9.0): [PMID:30258544 ] [10.1021/acsmedchemlett.8b00287 ]