ESK

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide

Created: 2018-04-11
Last modified:  2018-05-30

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count69
Aromatic Bond Count18
2D diagram of ESK
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide
Systematic Name (OpenEye OEToolkits)2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide
FormulaC27 H28 Cl N5 O4
Molecular Weight521.995
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)C(CO)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
Canonical SMILESCACTVS3.385 OC[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)[C@@H](CO)NC(=O)CN2Cc3ccc(cc3C2=O)c4c(cnc(n4)NC5CCOCC5)Cl
InChIInChI1.03 InChI=1S/C27H28ClN5O4/c28-22-13-29-27(30-20-8-10-37-11-9-20)32-25(22)18-6-7-19-14-33(26(36)21(19)12-18)15-24(35)31-23(16-34)17-4-2-1-3-5-17/h1-7,12-13,20,23,34H,8-11,14-16H2,(H,31,35)(H,29,30,32)/t23-/m1/s1
InChIKeyInChI1.03 MWUVKGXBEJSWSJ-HSZRJFAPSA-N

Related Resource References

Resource NameReference
PubChem 134129123
ChEMBL CHEMBL4205248