Name: KT D606
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218903844
Cas No:
常用名:KT D606
IUPAC:(15S,16R,18R)-5-{7-[(15R,17R,18S)-17-carboxy-17-hydroxy-18-methyl-5-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaen-3-yl]heptyl}-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaene-16-carboxylic acid
IUPAC:(15S,16R,18R)-5-{7-[(15R,17R,18S)-17-carboxy-17-hydroxy-18-methyl-5-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaen-3-yl]heptyl}-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaene-16-carboxylic acid
InChI key:ULKPNQDYRZUKRH-BGHIUSCOSA-N

分子式:C59H50N6O10
分子量:1003.081
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12C[C@](O)(C(O)=O)[C@](C)(O1)n1c3ccccc3c3c4C(CCCCCCCC5NC(=O)c6c5c5c7ccccc7n7c5c5n(c8ccccc8c65)[C@@]5([H])C[C@](O)(C(O)=O)[C@]7(C)O5)NC(=O)c4c4c5ccccc5n2c4c13
SMILES:[H][C@]12C[C@](O)(C(O)=O)[C@](C)(O1)n1c3ccccc3c3c4C(CCCCCCCC5NC(=O)c6c5c5c7ccccc7n7c5c5n(c8ccccc8c65)[C@@]5([H])C[C@](O)(C(O)=O)[C@]7(C)O5)NC(=O)c4c4c5ccccc5n2c4c13

KT D606，PAK激酶家族的抑制剂，其IC50为4 μM。此化合物能够选择性地抑制携带致癌性RAS突变的癌细胞的增殖，适用于RAS/PAK1诱导的癌症研究。

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