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2, 2, 2-trifluoro-1-(1-isobutyl-1H-pyrazol-4-yl)ethan-1-one ID: ALA3623553
Chembl Id: CHEMBL3623553
Cas Number: 1339521-85-5
PubChem CID: 63753688
Max Phase: Preclinical
Molecular Formula: C9H11F3N2O
Molecular Weight: 220.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)Cn1cc(C(=O)C(F)(F)F)cn1
Standard InChI: InChI=1S/C9H11F3N2O/c1-6(2)4-14-5-7(3-13-14)8(15)9(10,11)12/h3,5-6H,4H2,1-2H3
Standard InChI Key: OUPUWBKBRTXEIM-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 220.19Molecular Weight (Monoisotopic): 220.0823AlogP: 2.28#Rotatable Bonds: 3Polar Surface Area: 34.89Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 1.10CX LogP: 2.34CX LogD: 2.34Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.73Np Likeness Score: -1.60
References 1. Camerino E, Wong DM, Tong F, Körber F, Gross AD, Islam R, Viayna E, Mutunga JM, Li J, Totrov MM, Bloomquist JR, Carlier PR.. (2015) Difluoromethyl ketones: Potent inhibitors of wild type and carbamate-insensitive G119S mutant Anopheles gambiae acetylcholinesterase., 25 (20): [PMID:26386602 ] [10.1016/j.bmcl.2015.09.019 ]