(E)-6-(2-((1-(4-(furan-2-yl)phenyl)-4-methyl-1H-1,2,3-triazol-5-yl)methyl)phenoxy)-4-methylhex-4-enoic acid

ID: ALA4740551

Chembl Id: CHEMBL4740551

PubChem CID: 162645000

Max Phase: Preclinical

Molecular Formula: C27H27N3O4

Molecular Weight: 457.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C\COc1ccccc1Cc1c(C)nnn1-c1ccc(-c2ccco2)cc1)CCC(=O)O

Standard InChI:  InChI=1S/C27H27N3O4/c1-19(9-14-27(31)32)15-17-34-26-7-4-3-6-22(26)18-24-20(2)28-29-30(24)23-12-10-21(11-13-23)25-8-5-16-33-25/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,31,32)/b19-15+

Standard InChI Key:  UUIVQMMTYKIWMH-XDJHFCHBSA-N

Alternative Forms

1. Parent:

   

   ALA4740551

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 457.53

Molecular Weight (Monoisotopic): 457.2002

AlogP: 5.62

#Rotatable Bonds: 10

Polar Surface Area: 90.38

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.16

CX Basic pKa: 0.44

CX LogP: 5.15

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.55

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]

Source

Source(1):

• Scientific Literature