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CXCR4 antagonist 5

CAT: 0931-T61419-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61419-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2304749-86-6
Target
Others, CXCR
Related Pathways
Others, Autophagy, Immunology/Inflammation, GPCR/G Protein
Bioactivity
CXCR4 antagonist 5 (compound 23), a potent CXCR4 antagonist, exhibits high inhibition efficacy against CXCR4 with an IC50 value of 8.8 nM. It effectively suppresses CXCL12-induced cytosolic calcium increase (IC50 = 0.02 nM) and hinders CXCR4/CXCL12-mediated chemotaxis. Moreover, Compound 23 demonstrates favorable physicochemical properties and in vitro safety profiles, exhibiting only marginal to moderate inhibition of CYP isozymes and hERG [1].
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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