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rac-6-Fluoro-3-nitro-2-(trifluoromethyl)-2H-chromene ID: ALA5287483
Chembl Id: CHEMBL5287483
Max Phase: Preclinical
Molecular Formula: C10H5F4NO3
Molecular Weight: 263.15
Associated Items:
Names and Identifiers Canonical SMILES: O=[N+]([O-])C1=Cc2cc(F)ccc2OC1C(F)(F)F
Standard InChI: InChI=1S/C10H5F4NO3/c11-6-1-2-8-5(3-6)4-7(15(16)17)9(18-8)10(12,13)14/h1-4,9H
Standard InChI Key: GTNDIAXXKPYXIW-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 263.15Molecular Weight (Monoisotopic): 263.0206AlogP: 2.77#Rotatable Bonds: 1Polar Surface Area: 52.37Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.68CX LogD: 2.68Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.44Np Likeness Score: -0.58
References 1. Jung YH, Shah Q, Lewicki SA, Pramanik A, Gopinatth V, Pelletier J, Sévigny J, Iqbal J, Jacobson KA.. (2022) Synthesis and pharmacological characterization of multiply substituted 2H-chromene derivatives as P2Y6 receptor antagonists., 75 [PMID:36089113 ] [10.1016/j.bmcl.2022.128981 ]
