2-ethoxy-3-(1-((2-(2-isopropoxyphenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid

ID: ALA438088

PubChem CID: 10027350

Max Phase: Preclinical

Molecular Formula: C27H30N2O5

Molecular Weight: 462.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC(C)C)oc2C)c1)C(=O)O

Standard InChI:  InChI=1S/C27H30N2O5/c1-5-32-25(27(30)31)15-19-10-11-23-20(14-19)12-13-29(23)16-22-18(4)34-26(28-22)21-8-6-7-9-24(21)33-17(2)3/h6-14,17,25H,5,15-16H2,1-4H3,(H,30,31)

Standard InChI Key:  JLVNHOJWHCMXNK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA438088

   2-ethoxy-3-(1-((2-(2-isopropoxyphenyl)-5-methyloxazol-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: 462.55

Molecular Weight (Monoisotopic): 462.2155

AlogP: 5.47

#Rotatable Bonds: 10

Polar Surface Area: 86.72

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.00

CX Basic pKa: 0.32

CX LogP: 5.09

CX LogD: 1.94

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.98

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