Name: KRAS inhibitor-38
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT218929684
Cas No:3059496-10-2
常用名:KRAS inhibitor-38
IUPAC:2-{1-[1-(2-chloro-2-fluoroacetyl)-4-fluoropiperidin-4-yl]-N-methylformamido}-N-{20-[2-(1-methoxyethyl)-5-(morpholin-4-yl)pyridin-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetraazahexacyclo[23.3.1.1^{2,5}.1^{9,13}.0^{19,27}.0^{21,26}]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl}-3-methylbutanamide
IUPAC:2-{1-[1-(2-chloro-2-fluoroacetyl)-4-fluoropiperidin-4-yl]-N-methylformamido}-N-{20-[2-(1-methoxyethyl)-5-(morpholin-4-yl)pyridin-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetraazahexacyclo[23.3.1.1^{2,5}.1^{9,13}.0^{19,27}.0^{21,26}]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl}-3-methylbutanamide
InChI key:JAPAXSDAYQBFIJ-UHFFFAOYSA-N

分子式:C53H68ClF2N9O8S
分子量:1064.69
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:COC(C)c1ncc(cc1-c1c2CC(C)(C)COC(=O)C3CCCN(N3)C(=O)C(Cc3nc(cs3)-c3cc4CCCn1c4c2c3)NC(=O)C(C(C)C)N(C)C(=O)C1(F)CCN(CC1)C(=O)C(F)Cl)N1CCOCC1
SMILES:COC(C)c1ncc(cc1-c1c2CC(C)(C)COC(=O)C3CCCN(N3)C(=O)C(Cc3nc(cs3)-c3cc4CCCn1c4c2c3)NC(=O)C(C(C)C)N(C)C(=O)C1(F)CCN(CC1)C(=O)C(F)Cl)N1CCOCC1

KRAS inhibitor-38 (Example 18) 作为一种KRAS抑制剂，在体内对KRAS G12C、KRAS G12D及KRAS G12V显示出有效的抑制作用。

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