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Ethyl 3-(3,5-bis(trifluoromethyl)phenyl)acrylate ID: ALA5274319
Chembl Id: CHEMBL5274319
Max Phase: Preclinical
Molecular Formula: C13H10F6O2
Molecular Weight: 312.21
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C13H10F6O2/c1-2-21-11(20)4-3-8-5-9(12(14,15)16)7-10(6-8)13(17,18)19/h3-7H,2H2,1H3/b4-3+
Standard InChI Key: HAOZCPUVSGROSH-ONEGZZNKSA-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: 312.21Molecular Weight (Monoisotopic): 312.0585AlogP: 4.30#Rotatable Bonds: 3Polar Surface Area: 26.30Molecular Species: ┄HBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.63CX LogD: 4.63Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.47Np Likeness Score: -0.40
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 ]
