796

N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE

Created:2006-05-23
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count49
Aromatic Bond Count18
2D diagram of 796

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Chemical Component Summary

NameN-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
SynonymsNOVARTIS 273796
Systematic Name (OpenEye OEToolkits)N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-(2-methylaminopyrimidin-4-yl)thiophene-2-carboxamide
FormulaC19 H19 Cl2 N5 O S
Molecular Weight436.358
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c2sc(c1nc(ncc1)NC)cc2)NC(Cc3ccc(Cl)cc3Cl)CN
SMILESCACTVS3.341CNc1nccc(n1)c2sc(cc2)C(=O)N[CH](CN)Cc3ccc(Cl)cc3Cl
SMILESOpenEye OEToolkits1.5.0CNc1nccc(n1)c2ccc(s2)C(=O)NC(Cc3ccc(cc3Cl)Cl)CN
Canonical SMILESCACTVS3.341 CNc1nccc(n1)c2sc(cc2)C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl
Canonical SMILESOpenEye OEToolkits1.5.0 CNc1nccc(n1)c2ccc(s2)C(=O)N[C@@H](Cc3ccc(cc3Cl)Cl)CN
InChIInChI1.03 InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
InChIKeyInChI1.03 HHOVRZGUSBMKKU-ZDUSSCGKSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07235 
NameN-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
Groups experimental
SynonymsN-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
cAMP-dependent protein kinase catalytic subunit alphaMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL213618
PubChem 16043304
ChEMBL CHEMBL213618