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CXCR4 antagonist 9

CAT: 0931-T61650-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61650-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2304750-83-0
Target
Others, CXCR
Related Pathways
Immunology/Inflammation, Autophagy, Others, GPCR/G Protein
Bioactivity
CXCR4 antagonist 9 (Compound 2) is a potent CXCR4 antagonist with an IC50 of 15 nM and effectively inhibits the cytosolic calcium increase induced by CXCL12, exhibiting an IC50 of 1.3 nM [1].
Smiles
N(CC=1C=C(N=C(C)N1)N2CCN(C)CC2)(C)C=3C=4C(CCC3F)=CC=CN4
Molecular Formula
C21H27FN6
Molecular Weight
382.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CXCR4 antagonist 9
CAS Number2304750-83-0
PubChem CID138491817
IUPAC Name7-fluoro-N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6-dihydroquinolin-8-amine
Molecular FormulaC21H27FN6
Molecular Weight382.5
XLogP2.1
Topological Polar Surface Area48.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity561
SMILES
CC1=NC(=CC(=N1)N2CCN(CC2)C)CN(C)C3=C(CCC4=C3N=CC=C4)F
InChI
InChI=1S/C21H27FN6/c1-15-24-17(13-19(25-15)28-11-9-26(2)10-12-28)14-27(3)21-18(22)7-6-16-5-4-8-23-20(16)21/h4-5,8,13H,6-7,9-12,14H2,1-3H3
InChIKey
WMEHBBIQEDSPKV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CXCR4 antagonist 9
CAS: 2304750-83-0
CID: 138491817
Formula: C21H27FN6
MW: 382.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.5
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass382.22812305
Monoisotopic Mass382.22812305
Topological Polar Surface Area48.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity561
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

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