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1-(3,5-bis(trifluoromethyl)benzyl)-1H-pyrrole-2,5-dione ID: ALA5280200
Chembl Id: CHEMBL5280200
Max Phase: Preclinical
Molecular Formula: C13H7F6NO2
Molecular Weight: 323.19
Associated Items:
Names and Identifiers Canonical SMILES: O=C1C=CC(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C13H7F6NO2/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)6-20-10(21)1-2-11(20)22/h1-5H,6H2
Standard InChI Key: GADOIZRMOMPBJE-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: 323.19Molecular Weight (Monoisotopic): 323.0381AlogP: 3.15#Rotatable Bonds: 2Polar Surface Area: 37.38Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.07CX LogD: 3.07Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.62Np Likeness Score: -0.65
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 ]
