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2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenyl-4-phenylacetoxyl butyric Acid ID: ALA1798082
Chembl Id: CHEMBL1798082
PubChem CID: 56663030
Max Phase: Preclinical
Molecular Formula: C30H28N2O5
Molecular Weight: 496.56
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C)nc(OC(C(=O)O)C(COC(=O)Cc2ccccc2)(c2ccccc2)c2ccccc2)n1
Standard InChI: InChI=1S/C30H28N2O5/c1-21-18-22(2)32-29(31-21)37-27(28(34)35)30(24-14-8-4-9-15-24,25-16-10-5-11-17-25)20-36-26(33)19-23-12-6-3-7-13-23/h3-18,27H,19-20H2,1-2H3,(H,34,35)
Standard InChI Key: FBKLQHOZPSIRRX-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: 496.56Molecular Weight (Monoisotopic): 496.1998AlogP: 4.70#Rotatable Bonds: 10Polar Surface Area: 98.61Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.16CX Basic pKa: 4.00CX LogP: 4.66CX LogD: 2.06Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.32Np Likeness Score: -0.30
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 ]