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

ID: ALA1798072

Chembl Id: CHEMBL1798072

PubChem CID: 56680045

Max Phase: Preclinical

Molecular Formula: C27H30N2O5

Molecular Weight: 462.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

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

Standard InChI Key:  LEZWTAMVZNGVIY-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: 462.55Molecular Weight (Monoisotopic): 462.2155AlogP: 4.50#Rotatable Bonds: 8
Polar Surface Area: 98.61Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.23CX Basic pKa: 4.05CX LogP: 4.71CX LogD: 2.07
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.49Np Likeness Score: -0.23

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