DB1113 | CAS 2769753-53-7

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HIT ID:HIT219469168
Cas No:2769753-53-7
常用名:DB1113
IUPAC:(2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-(4-{5-[(8-methyl-6-{2-methyl-5-[3-(trifluoromethyl)benzamido]phenyl}-7-oxo-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-2-yl)amino]pyridin-2-yl}piperazin-1-yl)pentanamido]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-3,3-dimethyl-2-[5-(4-{5-[(8-methyl-6-{2-methyl-5-[3-(trifluoromethyl)benzamido]phenyl}-7-oxo-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-2-yl)amino]pyridin-2-yl}piperazin-1-yl)pentanamido]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
InChI key:BTJSSCWASCIGSE-OWEXABFXSA-N

分子式:C59H68F3N13O6S
分子量:1144.33
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCN1CCN(CC1)c1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2C)cn1)C(C)(C)C)c1ccc(cc1)-c1scnc1C
SMILES:C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCN1CCN(CC1)c1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2C)cn1)C(C)(C)C)c1ccc(cc1)-c1scnc1C

DB1113 (Example 24) 是一种靶向蛋白激酶降解的双功能化合物。DB1113 可降解 ABL1，ABL2，BLK，CDK11B，CDK4，CSK，EPHA3，FER，GAK，LIMK1，MAP3K20，MAP4K1，MAP4K2，MAP4K3，MAP4K5，MAPK14，MAPK7，MAPK8，MAPK9，MAPKAPK2，MAPKAPK3，NLK，PDIK1L，PTK2B，RIPK1，RPS6KA1，RPS6KA3，SIK2，SIK3，STK35，TNK2 和 ULK1。DB1113 可用于研究异常激酶活性介导的疾病或紊乱。

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