QOA

N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

Created:2019-12-02
Last modified:  2021-03-12

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count1
Bond Count39
Aromatic Bond Count12
2D diagram of QOA

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Chemical Component Summary

NameN-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
SynonymsPimasertib
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-2,3-bis(oxidanyl)propyl]-3-[(2-fluoranyl-4-iodanyl-phenyl)amino]pyridine-4-carboxamide
FormulaC15 H15 F I N3 O3
Molecular Weight431.201
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2(Nc1ccc(cc1F)I)c(C(=O)NCC(O)CO)ccnc2
SMILESCACTVS3.385OC[CH](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1I)F)Nc2cnccc2C(=O)NCC(CO)O
Canonical SMILESCACTVS3.385 OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O
InChIInChI1.03 InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
InChIKeyInChI1.03 VIUAUNHCRHHYNE-JTQLQIEISA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB14904 
NamePimasertib
Groups investigational
DescriptionPimasertib is under investigation in clinical trial NCT01378377 (Combination Trial of Pimasertib (MSC1936369B) With Temsirolimus).
Synonyms
  • Pimasertib hydrochloride
  • Pimasertib
  • N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
Categories
  • Nicotinic Acids
  • Protein Kinase Inhibitors
  • Pyridines
CAS number1236699-92-5

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Mitogen-activated protein kinase kinase (MAPKK)MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRL...unknowninhibitor
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 CHEMBL2107832
PubChem 44187362
ChEMBL CHEMBL2107832
ChEBI CHEBI:94793