(E)-3-(4-Methoxyphenyl)-1-(4-(4-(trifluoromethyl)benzoyl)-piperazin-1-yl)prop-2-en-1-one

ID: ALA3262885

Chembl Id: CHEMBL3262885

PubChem CID: 86579941

Max Phase: Preclinical

Molecular Formula: C22H21F3N2O3

Molecular Weight: 418.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1

Standard InChI:  InChI=1S/C22H21F3N2O3/c1-30-19-9-2-16(3-10-19)4-11-20(28)26-12-14-27(15-13-26)21(29)17-5-7-18(8-6-17)22(23,24)25/h2-11H,12-15H2,1H3/b11-4+

Standard InChI Key:  IJDOLSDVADCVOO-NYYWCZLTSA-N

Associated Targets(Human)

GPR183 Tchem G-protein coupled receptor 183 (149 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Liver (8163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gpr183 G-protein coupled receptor 183 (50 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: 418.42Molecular Weight (Monoisotopic): 418.1504AlogP: 3.71#Rotatable Bonds: 4
Polar Surface Area: 49.85Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.42CX LogD: 3.42
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.71Np Likeness Score: -0.90

References

1. Gessier F, Preuss I, Yin H, Rosenkilde MM, Laurent S, Endres R, Chen YA, Marsilje TH, Seuwen K, Nguyen DG, Sailer AW..  (2014)  Identification and characterization of small molecule modulators of the Epstein-Barr virus-induced gene 2 (EBI2) receptor.,  57  (8): [PMID:24678947] [10.1021/jm4019355]

Source