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CXCR4 antagonist 5

CAT: 0013-GTR19187128-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187128-01Size:25 mg
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Description
CXCR4 antagonist 5 (compound 23) is a potent small molecule inhibitor of CXCR4 with an IC50 of 8.8 nM. It effectively blocks CXCL12-induced calcium mobilization and cell migration, and shows a favorable in vitro safety profile. This compound is a valuable research tool for studying CXCR4-related pathways in cancer, HIV, and inflammatory diseases.
CAS Number
2304749-86-6
Field of Research
Cell Biology, Immunology & Inflammation, Immunology & Inflammation; Pharmacology & Drug Discovery, Pharmacology & Drug Discovery
Smiles
N (CC=1C=C (N=C (C) N1) N2CCN (C) CC2) (C) [C@@H]3C=4C (CCC3) =CC=CN4
Molecular Formula
C21H30N6
Molecular Weight
366.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CXCR4 antagonist 5
CAS Number2304749-86-6
PubChem CID138501621
IUPAC Name(8S)-N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
Molecular FormulaC21H30N6
Molecular Weight366.5
XLogP2
Topological Polar Surface Area48.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity466
SMILES
CC1=NC(=CC(=N1)N2CCN(CC2)C)CN(C)[C@H]3CCCC4=C3N=CC=C4
InChI
InChI=1S/C21H30N6/c1-16-23-18(14-20(24-16)27-12-10-25(2)11-13-27)15-26(3)19-8-4-6-17-7-5-9-22-21(17)19/h5,7,9,14,19H,4,6,8,10-13,15H2,1-3H3/t19-/m0/s1
InChIKey
JBMFUTZFKCPWOQ-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of CXCR4 antagonist 5
CAS: 2304749-86-6
CID: 138501621
Formula: C21H30N6
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass366.25319498
Monoisotopic Mass366.25319498
Topological Polar Surface Area48.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity466
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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