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CXCR4 antagonist 6

CAT: 0931-T61420Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T61420Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2304750-68-1
Target
Others, CXCR
Related Pathways
Immunology/Inflammation, Others, Autophagy, GPCR/G Protein
Purity
1
Bioactivity
CXCR4 antagonist 6 (compound 46) is a highly potent inhibitor of CXCR4 with an IC50 value of 79 nM, effectively inhibiting the cytosolic calcium flux induced by CXCL12 with an IC50 of 0.25 nM. Additionally, it significantly mitigates cell migration mediated by the CXCL12/CXCR4 interaction and demonstrates remarkable efficacy in a mouse model of cancer metastasis [1].
Smiles
C(N1[C@@H](CCC1)C2=C(C)C=CC=N2)C=3C=C(N=C(C)N3)N4CCN(C)CC4
Molecular Formula
C21H30N6
Molecular Weight
366.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CXCR4 antagonist 6
CAS Number2304750-68-1
PubChem CID138501464
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine
Molecular FormulaC21H30N6
Molecular Weight366.5
XLogP2.1
Topological Polar Surface Area48.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity466
SMILES
CC1=C(N=CC=C1)[C@@H]2CCCN2CC3=CC(=NC(=N3)C)N4CCN(CC4)C
InChI
InChI=1S/C21H30N6/c1-16-6-4-8-22-21(16)19-7-5-9-27(19)15-18-14-20(24-17(2)23-18)26-12-10-25(3)11-13-26/h4,6,8,14,19H,5,7,9-13,15H2,1-3H3/t19-/m0/s1
InChIKey
SJRFKTBEMQHUCF-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of CXCR4 antagonist 6
CAS: 2304750-68-1
CID: 138501464
Formula: C21H30N6
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP32.1
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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