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INCB3344

CAT: 0931-TQ0103-08Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-TQ0103-08Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1262238-11-8
Target
CCR
Related Pathways
Immunology/Inflammation, GPCR/G Protein, Microbiology/Virology
Purity
0.982
Bioactivity
INCB3344 is an effective, specific and orally bioavailable CCR2 antagonist with IC50 values of 9.5 nM (mCCR2) and 5.1 nM (hCCR2) in binding antagonism and 7.8 nM (mCCR2) and in 3.8 nM (hCCR2) antagonism of chemotaxis activity.
Smiles
[H][C@@]1(CC[C@](O)(CC1)c1ccc2OCOc2c1)N1C[C@H](NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)[C@H](C1)OCC
Molecular Formula
C29H34F3N3O6
Molecular Weight
577.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(2-(((3S,4S)-1-(4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CAS Number1262238-11-8
PubChem CID10008367
IUPAC NameN-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC29H34F3N3O6
Molecular Weight577.6
XLogP3.3
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity915
SMILES
CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21?,22-,25-,28?/m0/s1
InChIKey
MZEOSVPWMSEFPW-XYCDVDSTSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(((3S,4S)-1-(4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CAS: 1262238-11-8
CID: 10008367
Formula: C29H34F3N3O6
MW: 577.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight577.6
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass577.23997030
Monoisotopic Mass577.23997030
Topological Polar Surface Area109 Ų
Heavy Atom Count41
Formal Charge0
Complexity915
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A3494-5INCB3344
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A11465-100INCB3344 100mg
A11465-5INCB3344 5mg
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