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CXCR4 antagonist 5

CAT: 0804-HY-146372Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146372Size:1 Each
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Description
CXCR4 antagonist 5 (compound 23) is a highly potent CXCR4 antagonist with an IC50 value of 8.8 nM. CXCR4 antagonist 5 can inhibit CXCL12-induced cytosolic calcium increase (IC50 = 0.02 nM) and inhibits CXCR4/CXLC12-mediated chemotaxis. CXCR4 antagonist 5 has good physicochemical properties and in vitro safety profiles, inhibiting CYP isozymes and hERG marginally or moderately[1].
CAS Number
2304749-86-6
UNSPSC
12352005
Target
CXCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cxcr4-antagonist-5.html
Solubility
10 mM in DMSO
Smiles
CC1=NC(N2CCN(CC2)C)=CC(CN([C@@H]3C4=C(C=CC=N4)CCC3)C)=N1
Molecular Formula
C21H30N6
Molecular Weight
366.50
References & Citations
[1]Zhu F, et al. Structural optimization of aminopyrimidine-based CXCR4 antagonists. Eur J Med Chem. 2020;187:111914.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CXCR4

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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