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AHR-5333 mandelate

CAT: 0013-GTR19208332-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208332-01Size:25 mg
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Description
AHR-5333 mandelate is a research compound that protects against antigen-induced anaphylaxis and skin hypersensitivity. It functions by inhibiting the synthesis of key leukotrienes (LTB4, LTC4) and 5-HETE, making it a useful tool for studying allergic and inflammatory pathways in both in vivo and in vitro experimental models.
CAS Number
128766-12-1
Field of Research
Metabolism Research
Smiles
OC (C (O) =O) c1ccccc1.COc1cc (ccc1OCCCN1CCC (CC1) C (O) (c1ccc (F) cc1) c1ccc (F) cc1) C (C) =O
Molecular Formula
C38H41F2NO7
Molecular Weight
661.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AHR-5333 mandelate
CAS Number128766-12-1
PubChem CID6918063
IUPAC Name1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;2-hydroxy-2-phenylacetic acid
Molecular FormulaC38H41F2NO7
Molecular Weight661.7
Topological Polar Surface Area117
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count48
Formal Charge0
Complexity816
SMILES
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O)OC.C1=CC=C(C=C1)C(C(=O)O)O
InChI
InChI=1S/C30H33F2NO4.C8H8O3/c1-21(34)22-4-13-28(29(20-22)36-2)37-19-3-16-33-17-14-25(15-18-33)30(35,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24;9-7(8(10)11)6-4-2-1-3-5-6/h4-13,20,25,35H,3,14-19H2,1-2H3;1-5,7,9H,(H,10,11)
InChIKey
CFGSQJHZJYGYQO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AHR-5333 mandelate
CAS: 128766-12-1
CID: 6918063
Formula: C38H41F2NO7
MW: 661.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight661.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass661.28510897
Monoisotopic Mass661.28510897
Topological Polar Surface Area117 Ų
Heavy Atom Count48
Formal Charge0
Complexity816
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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