Name: HS-131
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214322793
Cas No:2084850-40-6
常用名:HS-131
IUPAC:2-[(1E,3Z)-3-[4-(21-{[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)phenyl]amino}-6,9,12,15,18-pentaoxa-2-azahenicosan-1-yl)phenyl]-5-[(2E)-3,3-dimethyl-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
IUPAC:2-[(1E,3Z)-3-[4-(21-{[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)phenyl]amino}-6,9,12,15,18-pentaoxa-2-azahenicosan-1-yl)phenyl]-5-[(2E)-3,3-dimethyl-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
InChI key:UYNYHTXDTCBXTN-UHFFFAOYSA-N

分子式:C71H95N7O13S2
分子量:1318.7
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCNCc2ccc(cc2)\C(\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)=C/C=C2/N(CCCCS(O)(=O)=O)c3ccccc3C2(C)C)c1 |c:55|
SMILES:Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCNCc2ccc(cc2)\C(\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)=C/C=C2/N(CCCCS(O)(=O)=O)c3ccccc3C2(C)C)c1 |c:55|

HS-131, a near-infrared dye-conjugated Hsp90 inhibitor, effectively identifies oncogene-driven breast cancers across various molecular subtypes.

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