1-(1-isobutyrylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea

ID: ALA3327064

Chembl Id: CHEMBL3327064

PubChem CID: 24898133

Max Phase: Preclinical

Molecular Formula: C17H22F3N3O2

Molecular Weight: 357.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C17H22F3N3O2/c1-11(2)15(24)23-9-7-14(8-10-23)22-16(25)21-13-5-3-12(4-6-13)17(18,19)20/h3-6,11,14H,7-10H2,1-2H3,(H2,21,22,25)

Standard InChI Key:  KKMHGEIPUCNGMV-UHFFFAOYSA-N

Associated Targets(Human)

EPHX2 Tchem Epoxide hydratase (3844 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (7708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2J2 Tchem Cytochrome P450 2J2 (258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ephx2 Epoxide hydrolase 2 (342 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ephx2 Epoxide hydratase (467 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: 357.38Molecular Weight (Monoisotopic): 357.1664AlogP: 3.47#Rotatable Bonds: 3
Polar Surface Area: 61.44Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.52CX Basic pKa: CX LogP: 2.48CX LogD: 2.48
Aromatic Rings: 1Heavy Atoms: 25QED Weighted: 0.87Np Likeness Score: -1.86

References

1. Lee KS, Liu JY, Wagner KM, Pakhomova S, Dong H, Morisseau C, Fu SH, Yang J, Wang P, Ulu A, Mate CA, Nguyen LV, Hwang SH, Edin ML, Mara AA, Wulff H, Newcomer ME, Zeldin DC, Hammock BD..  (2014)  Optimized inhibitors of soluble epoxide hydrolase improve in vitro target residence time and in vivo efficacy.,  57  (16): [PMID:25079952] [10.1021/jm500694p]
2.  (2016)  Acyl piperidine inhibitors of soluble epoxide hydrolase,