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CXCR4 antagonist 8

CAT: 0931-T61363-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61363-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2304750-84-1
Target
Others, CXCR
Related Pathways
GPCR/G Protein, Others, Autophagy, Immunology/Inflammation
Bioactivity
CXCR4 antagonist 8 (Compound 3) is a potent inhibitor of CXCR4, exhibiting an IC50 value of 57 nM in antagonism and effectively inhibiting CXCL12-induced cytosolic calcium increase with an IC50 of 0.24 nM. Additionally, Compound 3 is efficacious in inhibiting CXCL12/CXCR4-mediated cell migration [1].
Smiles
N(CC=1C=C(N=C(C)N1)N2CCN(C)CC2)(C)C=3C4=C(C=CC3)C=CC=N4
Molecular Formula
C21H26N6
Molecular Weight
362.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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