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CXCR4 antagonist 2

CAT: 0804-HY-132936Size: 1 EachDry Ice: NoHazardous: No
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Description
CXCR4 antagonist 2 is a CXCR4 antagonist with an IC50 value of 47 nM.
CAS Number
2243636-57-7
UNSPSC
12352005
Target
CXCR
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/cxcr4-antagonist-2.html
Solubility
10 mM in DMSO
Smiles
CN([C@@H]1C2=NC=CC=C2CCC1)C[C@@H]3NCC4=CC=CC(NN5CCN(CC5)C)=C4C3
Molecular Formula
C25H36N6
Molecular Weight
420.59
References & Citations
[1]Nguyen HH, et al. Amino-Heterocycle Tetrahydroisoquinoline CXCR4 Antagonists with Improved ADME Profiles via Late-Stage Buchwald Couplings. ACS Med Chem Lett. 2021 Oct 4;12 (10) :1605-1612.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

CXCR4 antagonist 2
CAS Number2243636-57-7
PubChem CID146398320
IUPAC Name(3R)-N-(4-methylpiperazin-1-yl)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
Molecular FormulaC25H36N6
Molecular Weight420.6
XLogP2.7
Topological Polar Surface Area46.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity564
SMILES
CN1CCN(CC1)NC2=CC=CC3=C2C[C@@H](NC3)CN(C)[C@H]4CCCC5=C4N=CC=C5
InChI
InChI=1S/C25H36N6/c1-29-12-14-31(15-13-29)28-23-9-3-7-20-17-27-21(16-22(20)23)18-30(2)24-10-4-6-19-8-5-11-26-25(19)24/h3,5,7-9,11,21,24,27-28H,4,6,10,12-18H2,1-2H3/t21-,24+/m1/s1
InChIKey
SVWVXBQDFIMNCL-QPPBQGQZSA-N
Chemical Structure
2D Structure
2D structure of CXCR4 antagonist 2
CAS: 2243636-57-7
CID: 146398320
Formula: C25H36N6
MW: 420.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.6
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass420.30014517
Monoisotopic Mass420.30014517
Topological Polar Surface Area46.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity564
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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