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4-(2-(1H-indol-3-yl)-2-oxoethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one ID: ALA4436231
Chembl Id: CHEMBL4436231
PubChem CID: 155511468
Max Phase: Preclinical
Molecular Formula: C18H14N2O3
Molecular Weight: 306.32
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(CN1C(=O)COc2ccccc21)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C18H14N2O3/c21-16(13-9-19-14-6-2-1-5-12(13)14)10-20-15-7-3-4-8-17(15)23-11-18(20)22/h1-9,19H,10-11H2
Standard InChI Key: HACCNYQVLMTKJL-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 306.32Molecular Weight (Monoisotopic): 306.1004AlogP: 2.78#Rotatable Bonds: 3Polar Surface Area: 62.40Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.18CX Basic pKa: ┄CX LogP: 1.95CX LogD: 1.95Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.76Np Likeness Score: -1.08
References 1. 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 ]