(S)-2-(2-benzoylphenyl)-2-hydroxy-3-(4-(2-(5-methyl-2-phenylthiazol-4-yl)ethoxy)phenyl)propanoic acid

ID: ALA2282517

PubChem CID: 76309038

Max Phase: Preclinical

Molecular Formula: C34H29NO5S

Molecular Weight: 563.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C34H29NO5S/c1-23-30(35-32(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-34(39,33(37)38)29-15-9-8-14-28(29)31(36)25-10-4-2-5-11-25/h2-19,39H,20-22H2,1H3,(H,37,38)/t34-/m0/s1

Standard InChI Key:  KHTGTWNPDQEAJY-UMSFTDKQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2282517

   (2S)-2-(2-benzoylphenyl)-2-hydroxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]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: 563.68

Molecular Weight (Monoisotopic): 563.1766

AlogP: 6.49

#Rotatable Bonds: 11

Polar Surface Area: 96.72

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.46

CX Basic pKa: 2.75

CX LogP: 7.26

CX LogD: 4.24

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -0.50

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