The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenyl-4-(benzoyl)oxy butyric Acid ID: ALA1798077
Chembl Id: CHEMBL1798077
PubChem CID: 56676732
Max Phase: Preclinical
Molecular Formula: C29H26N2O5
Molecular Weight: 482.54
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C)nc(OC(C(=O)O)C(COC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)n1
Standard InChI: InChI=1S/C29H26N2O5/c1-20-18-21(2)31-28(30-20)36-25(26(32)33)29(23-14-8-4-9-15-23,24-16-10-5-11-17-24)19-35-27(34)22-12-6-3-7-13-22/h3-18,25H,19H2,1-2H3,(H,32,33)
Standard InChI Key: UQJZLDYRALFUJG-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 482.54Molecular Weight (Monoisotopic): 482.1842AlogP: 4.77#Rotatable Bonds: 9Polar Surface Area: 98.61Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.09CX Basic pKa: 3.96CX LogP: 4.79CX LogD: 2.24Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.34Np Likeness Score: -0.26
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 ]