TBK

~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

Created: 2020-12-20
Last modified:  2021-03-03

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count2
Bond Count90
Aromatic Bond Count16
2D diagram of TBK
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Chemical Component Summary

Name~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
FormulaC32 H42 N6 O5 S
Molecular Weight622.778
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3
SMILESOpenEye OEToolkits2.0.7CS(=O)(=O)N1CCCC(C1)NC(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnc5n4cccc5
Canonical SMILESCACTVS3.385 C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnc5n4cccc5
InChIInChI1.03 InChI=1S/C32H42N6O5S/c1-44(42,43)37-18-7-10-26(22-37)35-31(40)27(17-14-23-8-3-2-4-9-23)36-30(39)25-15-12-24(13-16-25)20-34-32(41)28-21-33-29-11-5-6-19-38(28)29/h5-6,11-13,15-16,19,21,23,26-27H,2-4,7-10,14,17-18,20,22H2,1H3,(H,34,41)(H,35,40)(H,36,39)/t26-,27-/m0/s1
InChIKeyInChI1.03 WGMNFJAFXXXRLZ-SVBPBHIXSA-N

Related Resource References

Resource NameReference
PubChem 155803658