1-(3,4-difluorophenyl)-3-(3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)urea

ID: ALA2409107

Chembl Id: CHEMBL2409107

PubChem CID: 71812406

Max Phase: Preclinical

Molecular Formula: C13H11F5N4O

Molecular Weight: 334.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(CC(F)(F)F)n1

Standard InChI:  InChI=1S/C13H11F5N4O/c1-7-4-11(22(21-7)6-13(16,17)18)20-12(23)19-8-2-3-9(14)10(15)5-8/h2-5H,6H2,1H3,(H2,19,20,23)

Standard InChI Key:  XIBSQLDZAQEYFF-UHFFFAOYSA-N

Associated Targets(Human)

KCNJ6 Tchem G protein-activated inward rectifier potassium channel 2 (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNJ6 Tchem Kir3.2/Kir3.3 (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNJ3 Tchem Kir3.1/Kir3.2 (445 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNJ3 Tchem Kir3.1/Kir3.4 (583 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: 334.25Molecular Weight (Monoisotopic): 334.0853AlogP: 3.68#Rotatable Bonds: 3
Polar Surface Area: 58.95Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.38CX Basic pKa: 2.48CX LogP: 3.01CX LogD: 3.01
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.84Np Likeness Score: -2.79

References

1. Wen W, Wu W, Romaine IM, Kaufmann K, Du Y, Sulikowski GA, Weaver CD, Lindsley CW..  (2013)  Discovery of 'molecular switches' within a GIRK activator scaffold that afford selective GIRK inhibitors.,  23  (16): [PMID:23838260] [10.1016/j.bmcl.2013.06.023]

Source