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Methyl 3-(3,5-bis(trifluoromethyl)phenyl)propiolate ID: ALA5280633
Chembl Id: CHEMBL5280633
Max Phase: Preclinical
Molecular Formula: C12H6F6O2
Molecular Weight: 296.17
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C12H6F6O2/c1-20-10(19)3-2-7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h4-6H,1H3
Standard InChI Key: YEMFGKDMXCLAFZ-UHFFFAOYSA-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: 296.17Molecular Weight (Monoisotopic): 296.0272AlogP: 3.25#Rotatable Bonds: ┄Polar Surface Area: 26.30Molecular Species: ┄HBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.29CX LogD: 4.29Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.42Np 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 ]
