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ABX-1431

CAT: 0013-GTR19163200-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19163200-01Size:200 mg
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Description
ABX-1431 (ABX1431) is a highly potent, selective, orally available, CNS-penetrant monoacylglycerol lipase (MGLL) with IC50 of 14 nM (hMGLL) ; displays 23-fold selectivity for MGLL versus ABHD6 and CES1c, as well as exquisite selectivity of against other members of the serine hydrolase class; inhibits MGLL activity in rodent brain (ED50=0.5-1.4 mg/kg), increases brain 2-AG concentrations, and suppresses pain behavior in the rat formalin pain model.Pain Phase 1 Clinical (In Vitro) :Elcubragistat (ABX-1431) is a potent human MGLL inhibitor (IC50=0.014 μM) with >100-fold selectivity against ABHD6 and >200-fold selectivity against PLA2G7. Elcubragistat inhibits human PC3 cells with an IC50 of 0.0022 μM. In the cell-based assay, >100-fold selectivity for MGLL over ABHD6 (IC50=0.253 μM) and PLA2G7 (IC50=494 μM) is maintained. (In Vivo) :Elcubragistat (ABX-1431) inhibits MGLL activity in rodent brain (ED50=0.5-1.4 mg/kg), increases brain 2-AG concentrations, and suppresses pain behavior in the rat formalin pain model.
CAS Number
1446817-84-0
Product Name Alternative
ABX1431 | ABX 1431
Purity
>98% (HPLC)
Solubility
DMSO: 100 mg/mL, 197.08 mMWater: InsolubleEthanol: 10 mg/mL, 19.71 mM (< 1 mg/ml refers to the product slightly soluble or insoluble)
Smiles
O=C (N1CCN (CC2=CC=C (C (F) (F) F) C=C2N3CCCC3) CC1) OC (C (F) (F) F) C (F) (F) F
Molecular Formula
C20H22F9N3O2
Molecular Weight
507.401
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
1,1,1,3,3,3-hexafluoropropan-2-yl-4-[[2- (pyrrolidin-1-yl) -4- (trifluoromethyl) phenyl]methyl]piperazine-1-carboxylate

Chemical Information

Elcubragistat

ABX-1431 is under investigation in clinical trial NCT03625453 (Study of ABX-1431 in Adult Patients With Tourette Syndrome or Chronic Motor Tic Disorder).

CAS Number1446817-84-0
PubChem CID71657619
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
Molecular FormulaC20H22F9N3O2
Molecular Weight507.4
XLogP5.2
Topological Polar Surface Area36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity670
SMILES
C1CCN(C1)C2=C(C=CC(=C2)C(F)(F)F)CN3CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2
InChIKey
SQZJGTOZFRNWCX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Elcubragistat
CAS: 1446817-84-0
CID: 71657619
Formula: C20H22F9N3O2
MW: 507.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.4
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass507.15683041
Monoisotopic Mass507.15683041
Topological Polar Surface Area36 Ų
Heavy Atom Count34
Formal Charge0
Complexity670
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5751776ABX-1431
BA167497-01ABX 1431
A18652-2ABX-1431 2mg
M13179ABX-1431 hydrochloride
A18652-10ABX-1431 10mg
A18652-100ABX-1431 100mg
A18652-5ABX-1431 5mg
A18652-50ABX-1431 50mg
A18652-25ABX-1431 25mg
A18652-10mM-DABX-1431 10mM * 1mL in DMSO

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