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1599432-08-2

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1599432-08-2 Structure

1599432-08-2 Structure
IdentificationBack Directory
[Name]

NIBR189
[CAS]

1599432-08-2
[Synonyms]

CS-1583
NIBR189
NIBR-189; NIBR 189
(E)-3-(4-bromophenyl)-1-(4-(4-methoxybenzoyl)piperazin-1-yl)prop-2-en-1-one
(2E)-3-(4-Bromophenyl)-1-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-propen-1-one
(2E)-3-(4-Bromophenyl)-1-[4-4-methoxybenzoyl)-1-piperazinyl]-2-propene-1-one
2-Propen-1-one, 3-(4-bromophenyl)-1-[4-(4-methoxybenzoyl)-1-piperazinyl]-, (2E)-
[Molecular Formula]

C21H21BrN2O3
[MDL Number]

MFCD13304236
[MOL File]

1599432-08-2.mol
[Molecular Weight]

429.31
Chemical PropertiesBack Directory
[Boiling point ]

639.7±55.0 °C(Predicted)
[density ]

1.403±0.06 g/cm3(Predicted)
[storage temp. ]

Desiccate at -20°C
[solubility ]

≥42.9 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
[form ]

solid
[pka]

-0.86±0.70(Predicted)
[color ]

White to off-white
[InChI]

1S/C21H21BrN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-14-12-23(13-15-24)20(25)11-4-16-2-7-18(22)8-3-16/h2-11H,12-15H2,1H3/b11-4+
[InChIKey]

OFHXXBRBGWUOHR-NYYWCZLTSA-N
[SMILES]

Brc1ccc(cc1)\C=C\C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)OC
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[WGK Germany ]

WGK 3
[Storage Class]

11 - Combustible Solids
Hazard InformationBack Directory
[Uses]

(2E)-3-(4-Bromophenyl)-1-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-propen-1-one recently known as NIBR 189, is a selective Epstein-barr virus-induced gene 2 (EBI-2) receptor antagonist, resulting in a modulation of immune responses related to auto-immune diseases.
[Biological Activity]

nibr189 is a small molecule antagonist of the epstein-barr virus-induced gene 2 (ebi2; gpr183) receptor with ic50 of 16 nm(binding) and 11 nm (functional).
[in vivo]

1.19Pharmacokinetic Properties of NIBR189 in Mice[1].
Mice
IV 1 mg/kg		Mice
PO 3 mg/kg
CL (μL/min/mg)16
t1/2 (h)1.1
Vss (L/kg)1.4
AUC (nmol·h/L)24353608
Cmax (nmol/L)835
tmax (h)1
F (%)49
[storage]

Store at +4°C
Spectrum DetailBack Directory
[Spectrum Detail]

NIBR189(1599432-08-2)1HNMR
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