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AHR antagonist 4

CAT: 0931-T10271-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10271-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2242465-58-1
Target
Aryl Hydrocarbon Receptor, Others
Related Pathways
Others, Immunology/Inflammation
Bioactivity
AHR antagonist 4 is a potent aryl hydrocarbon receptor (AHR) antagonist (example 293; IC50: 82.2 nM) .It has anti-cancer effects.
Smiles
O=C1N(N=C(C=C1C(NC[C@@H](C(F)(F)F)O)=O)C2=CC=C(OC(F)(F)F)C=C2)C=3C=CC=NC3
Molecular Formula
C20H14F6N4O4
Molecular Weight
488.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AHR antagonist 4
CAS Number2242465-58-1
PubChem CID142411008
IUPAC Name3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
Molecular FormulaC20H14F6N4O4
Molecular Weight488.3
XLogP3.6
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity821
SMILES
C1=CC(=CN=C1)N2C(=O)C(=CC(=N2)C3=CC=C(C=C3)OC(F)(F)F)C(=O)NC[C@@H](C(F)(F)F)O
InChI
InChI=1S/C20H14F6N4O4/c21-19(22,23)16(31)10-28-17(32)14-8-15(11-3-5-13(6-4-11)34-20(24,25)26)29-30(18(14)33)12-2-1-7-27-9-12/h1-9,16,31H,10H2,(H,28,32)/t16-/m0/s1
InChIKey
RABNJRDCQVHCQF-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of AHR antagonist 4
CAS: 2242465-58-1
CID: 142411008
Formula: C20H14F6N4O4
MW: 488.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.3
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass488.09192391
Monoisotopic Mass488.09192391
Topological Polar Surface Area104 Ų
Heavy Atom Count34
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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