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(E)-6-(2-((4-(4-(furan-2-yl)phenyl)-2-methylthiazol-5-yl)methyl)phenoxy)-4-methylhex-4-enoic acid ID: ALA4757859
Chembl Id: CHEMBL4757859
PubChem CID: 162656189
Max Phase: Preclinical
Molecular Formula: C28H27NO4S
Molecular Weight: 473.59
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C/C(=C\COc1ccccc1Cc1sc(C)nc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
Standard InChI: InChI=1S/C28H27NO4S/c1-19(9-14-27(30)31)15-17-33-25-7-4-3-6-23(25)18-26-28(29-20(2)34-26)22-12-10-21(11-13-22)24-8-5-16-32-24/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,30,31)/b19-15+
Standard InChI Key: CCIZCOWDLAEPFD-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: 473.59Molecular Weight (Monoisotopic): 473.1661AlogP: 7.16#Rotatable Bonds: 10Polar Surface Area: 72.56Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.18CX Basic pKa: 2.79CX LogP: 6.26CX LogD: 3.43Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.25Np Likeness Score: -0.42
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 ]