(E)-6-(2-((3-(4-(furan-2-yl)phenyl)-5-methylisoxazol-4-yl)methyl)phenoxy)-4-methylhex-4-enoic acid

ID: ALA4744325

Chembl Id: CHEMBL4744325

PubChem CID: 162648236

Max Phase: Preclinical

Molecular Formula: C28H27NO5

Molecular Weight: 457.53

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)noc1C)CCC(=O)O

Standard InChI:  InChI=1S/C28H27NO5/c1-19(9-14-27(30)31)15-17-33-26-7-4-3-6-23(26)18-24-20(2)34-29-28(24)22-12-10-21(11-13-22)25-8-5-16-32-25/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,30,31)/b19-15+

Standard InChI Key:  CCRFXCIVRWOSHA-XDJHFCHBSA-N

Alternative Forms

  1. Parent:

    ALA4744325

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Associated Targets(Human)

PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin PPAR delta/gamma (104 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 457.53Molecular Weight (Monoisotopic): 457.1889AlogP: 6.69#Rotatable Bonds: 10
Polar Surface Area: 85.70Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.17CX Basic pKa: 0.60CX LogP: 6.14CX LogD: 3.09
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.27Np Likeness Score: -0.32

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).,  (9.0): [PMID:30258544] [10.1021/acsmedchemlett.8b00287]

Source