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BI-3231

CAT: 0957-E1875-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0957-E1875-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BI-3231 is the potent and selective chemical probe, which inhibits hydroxysteroid 17ß-dehydrogenase 13 (HSD17B13) with an IC50 of 1 nM and Ki of 0.7 nM in the enzymatic assay. It has the potential to treat NASH and other liver diseases.
CAS Number
2894848-07-6
Target
Dehydrogenase
Activity
Metabolism
Molecular Formula
C16H14F2N4O3S

Chemical Information

1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione
CAS Number2894848-07-6
PubChem CID167312378
IUPAC Name1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione
Molecular FormulaC16H14F2N4O3S
Molecular Weight380.4
XLogP1.6
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity608
SMILES
CCN1C(=O)C(=CN(C1=O)CC2=NN=C(S2)C3=C(C(=C(C=C3)F)O)F)C
InChI
InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3
InChIKey
XKDHFIPNTTUSIA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione
CAS: 2894848-07-6
CID: 167312378
Formula: C16H14F2N4O3S
MW: 380.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.4
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass380.07546782
Monoisotopic Mass380.07546782
Topological Polar Surface Area115 Ų
Heavy Atom Count26
Formal Charge0
Complexity608
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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