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3-(2-(1H-indol-3-yl)-2-oxoethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carbonitrile ID: ALA4513804
Chembl Id: CHEMBL4513804
PubChem CID: 155539160
Max Phase: Preclinical
Molecular Formula: C18H11N3O3
Molecular Weight: 317.30
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1ccc2oc(=O)n(CC(=O)c3c[nH]c4ccccc34)c2c1
Standard InChI: InChI=1S/C18H11N3O3/c19-8-11-5-6-17-15(7-11)21(18(23)24-17)10-16(22)13-9-20-14-4-2-1-3-12(13)14/h1-7,9,20H,10H2
Standard InChI Key: VBYIRIIBJHUIPU-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: 317.30Molecular Weight (Monoisotopic): 317.0800AlogP: 2.83#Rotatable Bonds: 3Polar Surface Area: 91.79Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.12CX Basic pKa: ┄CX LogP: 2.38CX LogD: 2.38Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.59Np Likeness Score: -1.47
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 ]