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4-((2-(2-hydroxyphenyl)oxazole-4-carboxamido)methyl)benzoic acid ID: ALA3735750
Chembl Id: CHEMBL3735750
PubChem CID: 137058926
Max Phase: Preclinical
Molecular Formula: C18H14N2O5
Molecular Weight: 338.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc(CNC(=O)c2coc(-c3ccccc3O)n2)cc1
Standard InChI: InChI=1S/C18H14N2O5/c21-15-4-2-1-3-13(15)17-20-14(10-25-17)16(22)19-9-11-5-7-12(8-6-11)18(23)24/h1-8,10,21H,9H2,(H,19,22)(H,23,24)
Standard InChI Key: ZJDXMNHLOUAECY-UHFFFAOYSA-N
Associated Targets(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: 338.32Molecular Weight (Monoisotopic): 338.0903AlogP: 2.68#Rotatable Bonds: 5Polar Surface Area: 112.66Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.07CX Basic pKa: ┄CX LogP: 2.48CX LogD: -0.68Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.66Np Likeness Score: -0.85
References 1. Li Y, Woster PM.. (2015) Discovery of a new class of histone deacetylase inhibitors with a novel zinc binding group., 6 (4): [PMID:26005563 ] [10.1039/c4md00401a ]
