1-(1-(sec-butyl)-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone

ID: ALA3623549

Chembl Id: CHEMBL3623549

PubChem CID: 63754964

Max Phase: Preclinical

Molecular Formula: C9H11F3N2O

Molecular Weight: 220.19

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCC(C)n1cc(C(=O)C(F)(F)F)cn1

Standard InChI:  InChI=1S/C9H11F3N2O/c1-3-6(2)14-5-7(4-13-14)8(15)9(10,11)12/h4-6H,3H2,1-2H3

Standard InChI Key:  GIGJIIJGHXYZQW-UHFFFAOYSA-N

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ace Acetylcholinesterase (214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Anopheles gambiae (126 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 220.19Molecular Weight (Monoisotopic): 220.0823AlogP: 2.60#Rotatable Bonds: 3
Polar Surface Area: 34.89Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.06CX LogP: 2.39CX LogD: 2.39
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.73Np Likeness Score: -1.45

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]

Source