(E)-3-(3,4-Dichlorophenyl)-1-(4-(2-phenylacetyl)piperazin-1-yl)-prop-2-en-1-one

ID: ALA3262882

Chembl Id: CHEMBL3262882

PubChem CID: 86579938

Max Phase: Preclinical

Molecular Formula: C21H20Cl2N2O2

Molecular Weight: 403.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C21H20Cl2N2O2/c22-18-8-6-17(14-19(18)23)7-9-20(26)24-10-12-25(13-11-24)21(27)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/b9-7+

Standard InChI Key:  WDZLLVLOVVTTEO-VQHVLOKHSA-N

Associated Targets(Human)

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

Associated Targets(non-human)

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: 403.31Molecular Weight (Monoisotopic): 402.0902AlogP: 3.92#Rotatable Bonds: 4
Polar Surface Area: 40.62Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.89CX LogD: 3.89
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.73Np Likeness Score: -0.91

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