Name: CCR5 antagonist 1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212671227
Cas No:716354-86-8
常用名:CCR5 antagonist 1
IUPAC:N-tert-butyl-4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-{2-[(1R,3R,5S)-3-(2-methyl-1H-1,3-benzodiazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}piperidine-1-carbonyl]benzene-1-sulfonamide
IUPAC:N-tert-butyl-4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-{2-[(1R,3R,5S)-3-(2-methyl-1H-1,3-benzodiazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}piperidine-1-carbonyl]benzene-1-sulfonamide
InChI key:ZYJBOSYROBLSKR-BKHFGAQXSA-N

分子式:C39H46ClF2N5O3S
分子量:738.34
氢键供体数 (HBD):1
氢键受体数 (HBA):5
LogP:4.9464245
SMILES:Cc1nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCC1(CCN(CC1)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)NC(C)(C)C)c1cccc(F)c1 |TLB:18:17:16.10.11:13.14|
SMILES:Cc1nc2ccccc2n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CCC1(CCN(CC1)C(=O)c1cc(c(F)cc1Cl)S(=O)(=O)NC(C)(C)C)c1cccc(F)c1 |TLB:18:17:16.10.11:13.14|

CCR5 antagonist 1 is a CCR5 antagonist extracted from WO 2004054974 A2. It can inhibit HIV replication.

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