Name: CXCR7 modulator 1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212666942
Cas No:2231812-31-8
常用名:CXCR7 modulator 1
IUPAC:(6S,9R,12S,15S,20aR)-9-benzyl-6-[(benzyloxy)methyl]-2-[3-(2,4-difluorophenyl)propyl]-12-(2,2-dimethylpropyl)-15-[(1,3-thiazol-4-yl)methyl]-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone
IUPAC:(6S,9R,12S,15S,20aR)-9-benzyl-6-[(benzyloxy)methyl]-2-[3-(2,4-difluorophenyl)propyl]-12-(2,2-dimethylpropyl)-15-[(1,3-thiazol-4-yl)methyl]-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone
InChI key:ONBLFYRZNQPUFU-UNWHFORBSA-N

分子式:C48H57F2N7O7S
分子量:914.08
氢键供体数 (HBD):4
氢键受体数 (HBA):8
LogP:4.3276863
SMILES:CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O
SMILES:CC(C)(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CN(CCCc2ccc(F)cc2F)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cscn2)NC1=O

CXCR7 modulator 1 is an effective and orally bioavailable peptoid hybrid CXCR7 modulator with Ki of 9 nM.

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