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3-(3,5-bis(trifluoromethyl)phenyl)acrylonitrile ID: ALA5282030
Chembl Id: CHEMBL5282030
Max Phase: Preclinical
Molecular Formula: C11H5F6N
Molecular Weight: 265.16
Associated Items:
Names and Identifiers Canonical SMILES: N#C/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C11H5F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h1-2,4-6H/b2-1+
Standard InChI Key: XZINYAZSRZTYPY-OWOJBTEDSA-N
Associated Targets(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: 265.16Molecular Weight (Monoisotopic): 265.0326AlogP: 4.26#Rotatable Bonds: 1Polar Surface Area: 23.79Molecular Species: ┄HBA: 1HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.12CX LogD: 4.12Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.55Np Likeness Score: -0.49
References 1. Petri L, Egyed A, Bajusz D, Imre T, Hetényi A, Martinek T, Ábrányi-Balogh P, Keserű GM.. (2020) An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases., 207 [PMID:32971426 ] [10.1016/j.ejmech.2020.112836 ]
