2-(4,6-dimethylpyrimidin-2-yloxy)-4-(nicotinoyloxy)-3,3-diphenylbutanoic acid

ID: ALA1798081

Chembl Id: CHEMBL1798081

PubChem CID: 56659577

Max Phase: Preclinical

Molecular Formula: C28H25N3O5

Molecular Weight: 483.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(OC(C(=O)O)C(COC(=O)c2cccnc2)(c2ccccc2)c2ccccc2)n1

Standard InChI:  InChI=1S/C28H25N3O5/c1-19-16-20(2)31-27(30-19)36-24(25(32)33)28(22-11-5-3-6-12-22,23-13-7-4-8-14-23)18-35-26(34)21-10-9-15-29-17-21/h3-17,24H,18H2,1-2H3,(H,32,33)

Standard InChI Key:  APWAFMGZZLQGBG-UHFFFAOYSA-N

Associated Targets(non-human)

ednrA Endothelin receptor type A (38 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 483.52Molecular Weight (Monoisotopic): 483.1794AlogP: 4.16#Rotatable Bonds: 9
Polar Surface Area: 111.50Molecular Species: ACIDHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 2.65CX Basic pKa: 4.04CX LogP: 3.36CX LogD: 0.99
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.35Np Likeness Score: -0.40

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