Name: Pentixafor
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT217727428
Cas No:1341207-62-2
常用名:Pentixafor
IUPAC:2-{4-[({[4-({3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-[(naphthalen-2-yl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propyl}carbamoyl)phenyl]methyl}carbamoyl)methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl}acetic acid
IUPAC:2-{4-[({[4-({3-[(2R,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-[(naphthalen-2-yl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]propyl}carbamoyl)phenyl]methyl}carbamoyl)methyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl}acetic acid
InChI key:OSUJVKAXNLHVRB-HUMWUIFSSA-N

分子式:C60H80N14O14
分子量:1221.384
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CN1[C@H](CCCNC(=O)c2ccc(CNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
SMILES:CN1[C@H](CCCNC(=O)c2ccc(CNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O

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