Name: RMC-4529
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214323258
Cas No:2250059-27-7
常用名:RMC-4529
IUPAC:N-{4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]butyl}-1-{4-[({[(1R,9S,12S,14R,15R,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino}oxy)methyl]-1H-1,2,3-triazol-1-yl}-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amide
IUPAC:N-{4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]butyl}-1-{4-[({[(1R,9S,12S,14R,15R,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-14,19,30-trimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10-trioxo-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraen-20-ylidene]amino}oxy)methyl]-1H-1,2,3-triazol-1-yl}-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amide
InChI key:PSGYEYPZNOWGNB-XRCZMVLCSA-N

分子式:C90H139N13O23
分子量:1771.17
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(C[C@@H](OC)[C@H](C)\C=C(C)/[C@@H](O)[C@@H](OC)C(=NOCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc34)nn1)[C@H](C)C[C@H](C)\C=C/C=C\C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |w:40.42,c:113,115,t:33,117|
SMILES:[H][C@@]12CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@]([H])(C[C@@H](OC)[C@H](C)\C=C(C)/[C@@H](O)[C@@H](OC)C(=NOCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc34)nn1)[C@H](C)C[C@H](C)\C=C/C=C\C=C(C)/[C@H](C2)OC)[C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC |w:40.42,c:113,115,t:33,117|

RMC-4529 is a chemical compound that demonstrates potent inhibition, with an IC50 value of 1.0 nM, against p-4E-BP1-(T37/46) in mTOR kinase cellular assays.

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