Name: CCR4 antagonist 2
Rating: 5 (10 reviews)

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HIT ID:HIT212671226
Cas No:2206788-99-8
常用名:CCR4 antagonist 2
IUPAC:1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohex-1-en-1-yl]-1H-pyrazolo[3,4-b]pyrazine-3-carbonitrile
IUPAC:1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohex-1-en-1-yl]-1H-pyrazolo[3,4-b]pyrazine-3-carbonitrile
InChI key:KQZLRWGGWXJPOS-NLFPWZOASA-N

分子式:C26H28Cl2N6O
分子量:511.45
氢键供体数 (HBD):1
氢键受体数 (HBA):6
LogP:5.025492
SMILES:C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(nc12)C1=CC[C@@H]([C@H](C)C1)N1CCC[C@H]1CO |t:24|
SMILES:C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(nc12)C1=CC[C@@H]([C@H](C)C1)N1CCC[C@H]1CO |t:24|

CCR4 antagonist 2 (Compound 31) is a novel potent, orally bioavailable small molecule antagonists of CC chemokine receptor 4 (CCR4) that inhibits Treg trafficking into the Tumor Microenvironment without suppressing the number of Treg in healthy tissues. CCR4 antagonist 2 (Compound 31) exhibits IC50 values of Ca2+flux and (chemotaxis) CTX are 40 nM and 70 nM, respectively.

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