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2-(2-Hydroxyphenyl)-N-(4-(phenylcarbamoyl)benzyl)oxazole-4-carboxamide ID: ALA3735171
Chembl Id: CHEMBL3735171
PubChem CID: 137058908
Max Phase: Preclinical
Molecular Formula: C24H19N3O4
Molecular Weight: 413.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1ccccc1)c1ccc(CNC(=O)c2coc(-c3ccccc3O)n2)cc1
Standard InChI: InChI=1S/C24H19N3O4/c28-21-9-5-4-8-19(21)24-27-20(15-31-24)23(30)25-14-16-10-12-17(13-11-16)22(29)26-18-6-2-1-3-7-18/h1-13,15,28H,14H2,(H,25,30)(H,26,29)
Standard InChI Key: GUOIZXRZAIQESG-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: 413.43Molecular Weight (Monoisotopic): 413.1376AlogP: 4.23#Rotatable Bonds: 6Polar Surface Area: 104.46Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.48CX Basic pKa: ┄CX LogP: 3.91CX LogD: 3.88Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.44Np Likeness Score: -1.15
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 ]
