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C-021 dihydrochloride

CAT: 0931-T10639-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T10639-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1784252-84-1
Target
CCR
Related Pathways
Microbiology/Virology, GPCR/G Protein, Immunology/Inflammation
Purity
0.9867
Bioactivity
C-021 dihydrochloride is a potent CCR4 antagonist that effectively inhibits functional chemotaxis in humans and mice, with IC50 values of 140 nM and 39 nM, respectively.
Smiles
Cl.Cl.COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N1CCC(CC1)N1CCCCC1
Molecular Formula
C27H43Cl2N5O2
Molecular Weight
540.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

C 021 dihydrochloride
CAS Number1784252-84-1
PubChem CID56972238
IUPAC NameN-cycloheptyl-6,7-dimethoxy-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-4-amine;dihydrochloride
Molecular FormulaC27H43Cl2N5O2
Molecular Weight540.6
Topological Polar Surface Area62.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity602
SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCCC4)NC5CCCCCC5)OC.Cl.Cl
InChI
InChI=1S/C27H41N5O2.2ClH/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-12-21(13-17-32)31-14-8-5-9-15-31;;/h18-21H,3-17H2,1-2H3,(H,28,29,30);2*1H
InChIKey
GKJKNYQUFAPLOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of C 021 dihydrochloride
CAS: 1784252-84-1
CID: 56972238
Formula: C27H43Cl2N5O2
MW: 540.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass539.2793810
Monoisotopic Mass539.2793810
Topological Polar Surface Area62.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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