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ID: ALA4875858
Max Phase: Preclinical
Molecular Formula: C10H5F3INO3
Molecular Weight: 371.05
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: O=[N+]([O-])C1=Cc2cc(I)ccc2OC1C(F)(F)F
Standard InChI: InChI=1S/C10H5F3INO3/c11-10(12,13)9-7(15(16)17)4-5-3-6(14)1-2-8(5)18-9/h1-4,9H
Standard InChI Key: OPOOLSURVZPHRO-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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
Properties Molecular Weight: 371.05Molecular Weight (Monoisotopic): 370.9266AlogP: 3.23#Rotatable Bonds: 1Polar Surface Area: 52.37Molecular Species: NEUTRALHBA: 3HBD: 0#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 3.47CX LogD: 3.47Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.43Np Likeness Score: -0.68
References 1. Jung YH, Jain S, Gopinatth V, Phung NB, Gao ZG, Jacobson KA.. (2021) Structure activity relationship of 3-nitro-2-(trifluoromethyl)-2H-chromene derivatives as P2Y6 receptor antagonists., 41 [PMID:33831560 ] [10.1016/j.bmcl.2021.128008 ] 2. 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 ]
