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INCB 3284 dimesylate

CAT: 0931-T11647-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T11647-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
887401-93-6
Target
Others, CCR
Related Pathways
Others, Immunology/Inflammation, Microbiology/Virology, GPCR/G Protein
Bioactivity
INCB 3284 dimesylate is a selective and orally bioavailable human CCR2 antagonist, inhibiting monocyte chemoattractant protein-1 binding to hCCR2 (IC50: 3.7 nM) . It can be used in the research of acute liver failure.
Smiles
CS(=O)(O)=O.O[C@]1(C2=CN=C(OC)C=C2)CC[C@](N3C[C@@H](CC3)NC(CNC(C4=CC(C(F)(F)F)=CC=C4)=O)=O)([H])CC1.CS(=O)(O)=O
Molecular Formula
C28H39F3N4O10S2
Molecular Weight
712.76
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

INCB 3284 dimesylate
CAS Number887401-93-6
PubChem CID11679268
IUPAC NameN-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;methanesulfonic acid
Molecular FormulaC28H39F3N4O10S2
Molecular Weight712.8
Topological Polar Surface Area229
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Heavy Atom Count47
Formal Charge0
Complexity883
SMILES
COC1=NC=C(C=C1)C2(CCC(CC2)N3CC[C@H](C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O.CS(=O)(=O)O.CS(=O)(=O)O
InChI
InChI=1S/C26H31F3N4O4.2CH4O3S/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29;2*1-5(2,3)4/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34);2*1H3,(H,2,3,4)/t20-,21?,25?;;/m1../s1
InChIKey
PNPNUHKICDECDH-SEBNIYPMSA-N
Chemical Structure
2D Structure
2D structure of INCB 3284 dimesylate
CAS: 887401-93-6
CID: 11679268
Formula: C28H39F3N4O10S2
MW: 712.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight712.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass712.20597029
Monoisotopic Mass712.20597029
Topological Polar Surface Area229 Ų
Heavy Atom Count47
Formal Charge0
Complexity883
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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