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DG172 (dihydrochloride)

CAT: 0804-HY-19737A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-19737A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DG172 dihydrochloride is a selective PPARβ/δ antagonist, with an IC50 of 27 nM.
CAS Number
1361504-77-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
PPAR
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/DG172-dihydrochloride.html
Purity
99.51
Solubility
10 mM in DMSO|H2O : 14.29 mg/mL (ultrasonic)
Smiles
BrC(C=CC=C1)=C1/C(C#N)=C/C(C=C2)=CC=C2N3CCN(C)CC3.[H]Cl.[H]Cl
Molecular Formula
C20H22BrCl2N3
Molecular Weight
455.22
Precautions
H302, H315, H319, H335
References & Citations
[1]Lieber S, et al. (Z) -2- (2-bromophenyl) -3-{[4- (1-methyl-piperazine) amino]phenyl}acrylonitrile (DG172) : an orally bioavailable PPARβ/δ-selective ligand with inverse agonistic properties. J Med Chem. 2012 Mar 22;55 (6) :2858-68.|[2]Lieber S, et al. The inverse agonist DG172 triggers a PPARβ/δ-independent myeloid lineage shift and promotes GM-CSF/IL-4-induced dendritic cell differentiation. Mol Pharmacol. 2015 Feb;87 (2) :162-73.|[3]Yao PL, et al. Peroxisome Proliferator-activated Receptor-D (PPARD) Coordinates Mouse Spermatogenesis by Modulating Extracellular Signal-regulated Kinase (ERK) -dependent Signaling. J Biol Chem. 2015 Sep 18;290 (38) :23416-31.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PPARβ/δ

Chemical Information

DG172 dihydrochloride
CAS Number1361504-77-9
PubChem CID57342888
IUPAC Name(Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride
Molecular FormulaC20H22BrCl2N3
Molecular Weight455.2
Topological Polar Surface Area30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity478
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)/C=C(\C#N)/C3=CC=CC=C3Br.Cl.Cl
InChI
InChI=1S/C20H20BrN3.2ClH/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21;;/h2-9,14H,10-13H2,1H3;2*1H/b17-14+;;
InChIKey
SABUORLIDVBCPI-WTLOABTRSA-N
Chemical Structure
2D Structure
2D structure of DG172 dihydrochloride
CAS: 1361504-77-9
CID: 57342888
Formula: C20H22BrCl2N3
MW: 455.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass453.03742
Monoisotopic Mass453.03742
Topological Polar Surface Area30.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity478
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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