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

ID: ALA1798084

Chembl Id: CHEMBL1798084

PubChem CID: 56659579

Max Phase: Preclinical

Molecular Formula: C24H24N2O6

Molecular Weight: 436.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)OCC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O

Standard InChI:  InChI=1S/C24H24N2O6/c1-16-14-17(2)26-22(25-16)32-20(21(27)28)24(15-31-23(29)30-3,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,20H,15H2,1-3H3,(H,27,28)

Standard InChI Key:  OOZYOYDRTHOCKV-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: 436.46Molecular Weight (Monoisotopic): 436.1634AlogP: 3.69#Rotatable Bonds: 8
Polar Surface Area: 107.84Molecular Species: ACIDHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.10CX Basic pKa: 3.99CX LogP: 3.38CX LogD: 0.82
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.53Np Likeness Score: -0.16

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