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trimethyl((3-nitro-2-(trifluoromethyl)-2H-chromen-6-yl)ethynyl)silane ID: ALA4851349
Chembl Id: CHEMBL4851349
PubChem CID: 164614469
Max Phase: Preclinical
Molecular Formula: C15H14F3NO3Si
Molecular Weight: 341.36
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C[Si](C)(C)C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
Standard InChI: InChI=1S/C15H14F3NO3Si/c1-23(2,3)7-6-10-4-5-13-11(8-10)9-12(19(20)21)14(22-13)15(16,17)18/h4-5,8-9,14H,1-3H3
Standard InChI Key: BXRYWEUVCDCBRM-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
Calculated Properties Molecular Weight: 341.36Molecular Weight (Monoisotopic): 341.0695AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
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 ]
