2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenyl-4-(tosyl)oxy butyric Acid

ID: ALA1798061

Chembl Id: CHEMBL1798061

PubChem CID: 56669913

Max Phase: Preclinical

Molecular Formula: C29H28N2O6S

Molecular Weight: 532.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)OCC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1

Standard InChI:  InChI=1S/C29H28N2O6S/c1-20-14-16-25(17-15-20)38(34,35)36-19-29(23-10-6-4-7-11-23,24-12-8-5-9-13-24)26(27(32)33)37-28-30-21(2)18-22(3)31-28/h4-18,26H,19H2,1-3H3,(H,32,33)

Standard InChI Key:  GNCVTLVXTVEBAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1798061

   2-(4,6-Dimethylpyrimidin-2-yl)oxy-4-(4-methylphenyl)sulfonyloxy-3,3-diphenylbutanoic 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: 532.62

Molecular Weight (Monoisotopic): 532.1668

AlogP: 4.63

#Rotatable Bonds: 10

Polar Surface Area: 115.68

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.91

CX Basic pKa: 3.88

CX LogP: 4.77

CX LogD: 2.25

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.49

References

1. Xia J, Song J, Zhen L, Zhang X, Lei X, Zheng L, Wang Q, Sun H..  (2011)  Synthesis and in vitro evaluation of ambrisentan analogues as potential endothelin receptor antagonists.,  21  (13): [PMID:21652209] [10.1016/j.bmcl.2011.05.034]

Source

Source(1):

• Scientific Literature