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3,5-bis(trifluoromethyl)benzaldehyde ID: ALA5286407
Chembl Id: CHEMBL5286407
Max Phase: Preclinical
Molecular Formula: C9H4F6O
Molecular Weight: 242.12
Associated Items:
Names and Identifiers Canonical SMILES: O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
Standard InChI Key: LDWLIXZSDPXYDR-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: 242.12Molecular Weight (Monoisotopic): 242.0166AlogP: 3.54#Rotatable Bonds: 1Polar Surface Area: 17.07Molecular Species: ┄HBA: 1HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.44CX LogD: 3.44Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.54Np Likeness Score: -0.55
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 ]
