Name: CXCR4 antagonist 5
Rating: 5 (10 reviews)

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HIT ID:HIT214434493
Cas No:2304749-86-6
常用名:CXCR4 antagonist 5
IUPAC:(8S)-N-methyl-N-{[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl}-5,6,7,8-tetrahydroquinolin-8-amine
IUPAC:(8S)-N-methyl-N-{[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl}-5,6,7,8-tetrahydroquinolin-8-amine
InChI key:JBMFUTZFKCPWOQ-IBGZPJMESA-N

分子式:C21H30N6
分子量:366.513
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CN(Cc1cc(nc(C)n1)N1CCN(C)CC1)[C@H]1CCCc2cccnc12
SMILES:CN(Cc1cc(nc(C)n1)N1CCN(C)CC1)[C@H]1CCCc2cccnc12

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].

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