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SID4256841 ID: ALA1524534
Chembl Id: CHEMBL1524534
PubChem CID: 775853
Max Phase: Preclinical
Molecular Formula: C16H14N2O4
Molecular Weight: 298.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1
Standard InChI: InChI=1S/C16H14N2O4/c1-21-12-6-4-5-11(9-12)17-15(19)10-18-13-7-2-3-8-14(13)22-16(18)20/h2-9H,10H2,1H3,(H,17,19)
Standard InChI Key: HCBJXCRXCOETAW-UHFFFAOYSA-N
Associated Targets(Human) 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: 298.30Molecular Weight (Monoisotopic): 298.0954AlogP: 2.24#Rotatable Bonds: 4Polar Surface Area: 73.47Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.19CX Basic pKa: ┄CX LogP: 1.95CX LogD: 1.95Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.80Np Likeness Score: -1.98
References 1. PubChem BioAssay data set, 2. Yang L, Liu Y, Fan M, Zhu G, Jin H, Liang J, Liu Z, Huang Z, Zhang L.. (2019) Identification and characterization of benzo[d]oxazol-2(3H)-one derivatives as the first potent and selective small-molecule inhibitors of chromodomain protein CDYL., 182 [PMID:31494467 ] [10.1016/j.ejmech.2019.111656 ]
