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(+/-)-(E)-2,3-Dihydro-3-(1H-imidazol-1-yl)-4H-1-benzopyran-4-one O-[2-(3-fluoro phenoxy)ethyl]oxime nitrate ID: ALA3234734
Chembl Id: CHEMBL3234734
PubChem CID: 90670497
Max Phase: Preclinical
Molecular Formula: C20H19FN4O6
Molecular Weight: 367.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Fc1cccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)c1.O=[N+]([O-])O
Standard InChI: InChI=1S/C20H18FN3O3.HNO3/c21-15-4-3-5-16(12-15)25-10-11-27-23-20-17-6-1-2-7-19(17)26-13-18(20)24-9-8-22-14-24;2-1(3)4/h1-9,12,14,18H,10-11,13H2;(H,2,3,4)/b23-20+;
Standard InChI Key: OWWAXPHORYTXTN-NMSJBYGBSA-N
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: 367.38Molecular Weight (Monoisotopic): 367.1332AlogP: 3.46#Rotatable Bonds: 6Polar Surface Area: 57.87Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.69CX LogP: 3.37CX LogD: 3.31Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.49Np Likeness Score: -1.14
References 1. Babazadeh-Qazijahani M, Badali H, Irannejad H, Afsarian MH, Emami S.. (2014) Imidazolylchromanones containing non-benzylic oxime ethers: synthesis and molecular modeling study of new azole antifungals selective against Cryptococcus gattii., 76 [PMID:24583607 ] [10.1016/j.ejmech.2014.02.019 ]