2-ethoxy-3-(2-methyl-1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid

ID: ALA212813

PubChem CID: 10096907

Max Phase: Preclinical

Molecular Formula: C26H25F3N2O4

Molecular Weight: 486.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O

Standard InChI:  InChI=1S/C26H25F3N2O4/c1-4-34-23(25(32)33)13-17-5-10-22-19(12-17)11-15(2)31(22)14-21-16(3)35-24(30-21)18-6-8-20(9-7-18)26(27,28)29/h5-12,23H,4,13-14H2,1-3H3,(H,32,33)

Standard InChI Key:  VHDZXMLOJYTMRT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  5  4  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA212813

   2-ethoxy-3-(2-methyl-1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid

Molecule Features

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

Calculated Properties

Molecular Weight: 486.49

Molecular Weight (Monoisotopic): 486.1766

AlogP: 6.01

#Rotatable Bonds: 8

Polar Surface Area: 77.49

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.07

CX Basic pKa: 0.58

CX LogP: 5.56

CX LogD: 2.44

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.17

References

1. Kuhn B, Hilpert H, Benz J, Binggeli A, Grether U, Humm R, Märki HP, Meyer M, Mohr P..  (2006)  Structure-based design of indole propionic acids as novel PPARalpha/gamma co-agonists.,  16  (15): [PMID:16737814] [10.1016/j.bmcl.2006.05.007]

Source

Source(1):

• Scientific Literature