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CXCR4 antagonist 8

CAT: 0804-HY-147978Size: 1 EachDry Ice: NoHazardous: No
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Description
CXCR4 antagonist 8 (Compound 3) is a CXCR4 antagonist with an IC50 of 57 nM. CXCR4 antagonist 8 inhibits CXCL12 induced cytosolic calcium increase with an IC50 of 0.24 nM. CXCR4 antagonist 8 inhibits CXLC12/CXCR4 mediated cell migration[1].
CAS Number
2304750-84-1
UNSPSC
12352005
Target
CXCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/cxcr4-antagonist-8.html
Solubility
10 mM in DMSO
Smiles
CN1CCN(C2=CC(CN(C)C3=C4N=CC=CC4=CC=C3)=NC(C)=N2)CC1
Molecular Formula
C21H26N6
Molecular Weight
362.47
References & Citations
[1]Lin Y, et al. Design, synthesis, and evaluation of novel CXCR4 antagonists based on an aminoquinoline template. Bioorg Chem. 2020 Jun;99:103824.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CXCR4

Chemical Information

CXCR4 antagonist 8
CAS Number2304750-84-1
PubChem CID138491866
IUPAC NameN-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]quinolin-8-amine
Molecular FormulaC21H26N6
Molecular Weight362.5
XLogP2.8
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)C3=CC=CC4=C3N=CC=C4
InChI
InChI=1S/C21H26N6/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/h4-9,14H,10-13,15H2,1-3H3
InChIKey
LBCVTARDQMLTQA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CXCR4 antagonist 8
CAS: 2304750-84-1
CID: 138491866
Formula: C21H26N6
MW: 362.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.5
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass362.22189485
Monoisotopic Mass362.22189485
Topological Polar Surface Area48.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity466
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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