(S)-2-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2H-pyran-2-carboxylic acid

ID: ALA2282522

PubChem CID: 76334424

Max Phase: Preclinical

Molecular Formula: C25H23NO5

Molecular Weight: 417.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)C=CC=CO2)cc1

Standard InChI:  InChI=1S/C25H23NO5/c1-18-22(26-23(31-18)20-7-3-2-4-8-20)13-16-29-21-11-9-19(10-12-21)17-25(24(27)28)14-5-6-15-30-25/h2-12,14-15H,13,16-17H2,1H3,(H,27,28)/t25-/m1/s1

Standard InChI Key:  CBAPCEBKWQCANY-RUZDIDTESA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA2282522

   (2S)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyran-2-carboxylic 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: 417.46

Molecular Weight (Monoisotopic): 417.1576

AlogP: 4.74

#Rotatable Bonds: 8

Polar Surface Area: 81.79

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: 0.93

CX LogP: 4.61

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.13

References

1. Verma RK, Kumar V, Ghosh P, Wadhwa LK.  (2013)  3D-QSAR study of tyrosine and propanoic acid derivatives as PPAR/ dual agonists using CoMSIA,  22  (1): [10.1007/s00044-012-0003-4]

Source

Source(1):

• Scientific Literature