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3-(3,5-bis(trifluoromethyl)phenyl)acrylamide ID: ALA5271542
Chembl Id: CHEMBL5271542
Max Phase: Preclinical
Molecular Formula: C11H7F6NO
Molecular Weight: 283.17
Associated Items:
Names and Identifiers Canonical SMILES: NC(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C11H7F6NO/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h1-5H,(H2,18,19)/b2-1+
Standard InChI Key: FINFDVANTVWILU-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: 283.17Molecular Weight (Monoisotopic): 283.0432AlogP: 3.22#Rotatable Bonds: 2Polar Surface Area: 43.09Molecular Species: NEUTRALHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.58CX Basic pKa: ┄CX LogP: 3.08CX LogD: 3.08Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.66Np Likeness Score: -0.47
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 ]
