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N-(3,5-bis(trifluoromethyl)phenyl)-2-bromopropanamide ID: ALA5266284
Chembl Id: CHEMBL5266284
Max Phase: Preclinical
Molecular Formula: C11H8BrF6NO
Molecular Weight: 364.08
Associated Items:
Names and Identifiers Canonical SMILES: CC(Br)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C11H8BrF6NO/c1-5(12)9(20)19-8-3-6(10(13,14)15)2-7(4-8)11(16,17)18/h2-5H,1H3,(H,19,20)
Standard InChI Key: PCESRJVCFUAIBU-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: 364.08Molecular Weight (Monoisotopic): 362.9693AlogP: 4.45#Rotatable Bonds: 2Polar Surface Area: 29.10Molecular Species: NEUTRALHBA: 1HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.10CX Basic pKa: ┄CX LogP: 4.26CX LogD: 4.26Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.61Np Likeness Score: -1.14
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 ]
