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VUF11211

CAT: 0931-T23656-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T23656-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
906556-51-2
Target
CXCR, Others
Related Pathways
Others, GPCR/G Protein, Immunology/Inflammation, Autophagy
Bioactivity
VUF11211 is an effective antagonist of CXCR3 that acts by extending from the minor pocket into the major pocket of the transmembrane domains.
Smiles
C(C)[C@@H]1N(CCN(C1)C2=C(Cl)C=C(C(NCC)=O)C=N2)C3CCN(CC4=CC=C(Cl)C=C4)CC3
Molecular Formula
C26H35Cl2N5O
Molecular Weight
504.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CAS Number906556-51-2
PubChem CID44592137
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
Molecular FormulaC26H35Cl2N5O
Molecular Weight504.5
XLogP5.1
Topological Polar Surface Area51.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity639
SMILES
CC[C@H]1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=C(C=C(C=N4)C(=O)NCC)Cl
InChI
InChI=1S/C26H35Cl2N5O/c1-3-22-18-32(25-24(28)15-20(16-30-25)26(34)29-4-2)13-14-33(22)23-9-11-31(12-10-23)17-19-5-7-21(27)8-6-19/h5-8,15-16,22-23H,3-4,9-14,17-18H2,1-2H3,(H,29,34)/t22-/m0/s1
InChIKey
XQWKNLJIWOTOKT-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of (S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CAS: 906556-51-2
CID: 44592137
Formula: C26H35Cl2N5O
MW: 504.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.5
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass503.2218661
Monoisotopic Mass503.2218661
Topological Polar Surface Area51.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity639
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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