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PAT1inh-B01

CAT: 0931-T81539-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81539-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1775330-54-5
Target
Chloride channel, Others
Related Pathways
Membrane transporter/Ion channel, Others
Bioactivity
PAT1inh-B01, a selective SLC26A6 inhibitor, impedes PAT1 (a Cl-/HCO3- exchanger) activity, with an IC50 of 350 nM, effectively inhibiting anion exchange. It also obstructs fluid absorption in the small intestine and is utilized in the study of small intestinal hyposecretory disorders [1].
Smiles
O=C1C2=C(N=C3C=C(NN13)C=4C=CC=CC4)CCN(C(=O)CN5N=C(C(Br)=C5C)C(F)(F)F)C2
Molecular Formula
C22H18BrF3N6O2
Molecular Weight
535.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PAT1inh-B01
CAS Number1775330-54-5
PubChem CID87052605
IUPAC Name11-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
Molecular FormulaC22H18BrF3N6O2
Molecular Weight535.3
XLogP2.8
Topological Polar Surface Area82.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity974
SMILES
CC1=C(C(=NN1CC(=O)N2CCC3=C(C2)C(=O)N4C(=N3)C=C(N4)C5=CC=CC=C5)C(F)(F)F)Br
InChI
InChI=1S/C22H18BrF3N6O2/c1-12-19(23)20(22(24,25)26)29-31(12)11-18(33)30-8-7-15-14(10-30)21(34)32-17(27-15)9-16(28-32)13-5-3-2-4-6-13/h2-6,9,28H,7-8,10-11H2,1H3
InChIKey
GPOYUOYUWZBINV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PAT1inh-B01
CAS: 1775330-54-5
CID: 87052605
Formula: C22H18BrF3N6O2
MW: 535.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.3
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass534.06267
Monoisotopic Mass534.06267
Topological Polar Surface Area82.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity974
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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