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CXCR4-IN-1

CAT: 0804-HY-153464Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-153464Size:1 Each
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Description
CXCR4-IN-1 (Example C5) is a CXCR4 inhibitor (IC50: 20 nM) . CXCR4-IN-1 can be used for research of cancer, HIV, diabetic retinopathy, inflammation, etc[1].
CAS Number
2304750-48-7
UNSPSC
12352005
Target
CXCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Infection; Inflammation/Immunology; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/cxcr4-in-1.html
Solubility
10 mM in DMSO
Smiles
CC1=NC(N2CCN(CC2)C)=CC([C@@H]3N([C@@H]4C5=NC=CC=C5CCC4)CCC3)=N1
Molecular Formula
C23H32N6
Molecular Weight
392.54
References & Citations
[1]Zhang Xiaohu, et al. Pyridine heterocyclic compound and application thereof as CXCR4 inhibitor. Patent. CN110317191B.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Cxcr4-IN-1
CAS Number2304750-48-7
PubChem CID154608491
IUPAC Name(8S)-8-[(2R)-2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinoline
Molecular FormulaC23H32N6
Molecular Weight392.5
XLogP2.5
Topological Polar Surface Area48.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity535
SMILES
CC1=NC(=CC(=N1)N2CCN(CC2)C)[C@H]3CCCN3[C@H]4CCCC5=C4N=CC=C5
InChI
InChI=1S/C23H32N6/c1-17-25-19(16-22(26-17)28-14-12-27(2)13-15-28)20-9-5-11-29(20)21-8-3-6-18-7-4-10-24-23(18)21/h4,7,10,16,20-21H,3,5-6,8-9,11-15H2,1-2H3/t20-,21+/m1/s1
InChIKey
HNSRQPXATXLWIX-RTWAWAEBSA-N
Chemical Structure
2D Structure
2D structure of Cxcr4-IN-1
CAS: 2304750-48-7
CID: 154608491
Formula: C23H32N6
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass392.26884505
Monoisotopic Mass392.26884505
Topological Polar Surface Area48.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity535
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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