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MLN3126

CAT: 0931-T62660-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T62660-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
628300-71-0
Target
Others, CCR
Related Pathways
Immunology/Inflammation, Microbiology/Virology, GPCR/G Protein, Others
Bioactivity
MLN3126 is an orally active, potent CCR9 antagonist. MLN3126 inhibits CCL25-induced calcium mobilization and chemotaxis in mouse primary thymocytes with an IC50 value of 6.3 nM for calcium influx inhibition.
Smiles
CC(C)Oc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1cc[n+]([O-])cc1
Molecular Formula
C21H19ClN2O5S
Molecular Weight
446.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 58119034
CAS Number628300-71-0
PubChem CID58119034
IUPAC NameN-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.9
XLogP3.7
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity667
SMILES
CC(C)OC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=[N+](C=C3)[O-]
InChI
InChI=1S/C21H19ClN2O5S/c1-14(2)29-17-4-6-18(7-5-17)30(27,28)23-20-8-3-16(22)13-19(20)21(25)15-9-11-24(26)12-10-15/h3-14,23H,1-2H3
InChIKey
YSCNTJOPTXIIJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 58119034
CAS: 628300-71-0
CID: 58119034
Formula: C21H19ClN2O5S
MW: 446.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.9
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass446.0703206
Monoisotopic Mass446.0703206
Topological Polar Surface Area106 Ų
Heavy Atom Count30
Formal Charge0
Complexity667
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

Alternative Products

CatalogName
BA5258-25MLN3126

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