YAX

2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide

Created:2023-11-28
Last modified:  2025-03-26

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Chemical Details

Formal Charge0
Atom Count114
Chiral Atom Count1
Bond Count122
Aromatic Bond Count36
2D diagram of YAX
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Chemical Component Summary

Name2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide
Systematic Name (OpenEye OEToolkits)2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide
FormulaC47 H51 Cl N10 O4 S
Molecular Weight887.49
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOc4ccc5nc([nH]c5c4)[CH]6CC[CH](CC6)NC(=O)CNCc7[nH]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C
SMILESOpenEye OEToolkits2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCOc4ccc5c(c4)[nH]c(n5)C6CCC(CC6)NC(=O)CNCc7cc8ccccc8[nH]7)c9ccc(cc9)Cl)C
Canonical SMILESCACTVS3.385 Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOc4ccc5nc([nH]c5c4)[C@@H]6CC[C@@H](CC6)NC(=O)CNCc7[nH]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCOc4ccc5c(c4)[nH]c(n5)C6CCC(CC6)NC(=O)CNCc7cc8ccccc8[nH]7)c9ccc(cc9)Cl)C
InChIInChI1.06 InChI=1S/C47H51ClN10O4S/c1-27-28(2)63-47-43(27)44(30-8-12-33(48)13-9-30)53-40(46-57-56-29(3)58(46)47)24-41(59)50-18-19-61-20-21-62-36-16-17-38-39(23-36)55-45(54-38)31-10-14-34(15-11-31)52-42(60)26-49-25-35-22-32-6-4-5-7-37(32)51-35/h4-9,12-13,16-17,22-23,31,34,40,49,51H,10-11,14-15,18-21,24-26H2,1-3H3,(H,50,59)(H,52,60)(H,54,55)/t31-,34+,40-/m0/s1
InChIKeyInChI1.06 GGDKOCFPPROLJG-HVSRTJLWSA-N