CXCR4 antagonist 6

CAT: 0931-T61420Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T61420Size:1 mg

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CAS Number

2304750-68-1

Target

Others, CXCR

Related Pathways

Immunology/Inflammation, Others, Autophagy, GPCR/G Protein

Purity

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 Number	2304750-68-1
PubChem CID	138501464
IUPAC Name	2-methyl-4-(4-methylpiperazin-1-yl)-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidine
Molecular Formula	C21H30N6
Molecular Weight	366.5
XLogP	2.1
Topological Polar Surface Area	48.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	27
Formal Charge	0
Complexity	466

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

CAS: 2304750-68-1

CID: 138501464

Formula: C21H30N6

MW: 366.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	366.5
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	366.25319498
Monoisotopic Mass	366.25319498
Topological Polar Surface Area	48.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	466
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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