EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:85170 - nintedanib esylate

Default Structure
ChEBI IDCHEBI:85170
ChEBI Namenintedanib esylate
Stars
DefinitionAn organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer.
Last Modified3 February 2025
SubmitterSteve
DownloadsMolfile
FormulaC2H6O3S.C31H33N5O4
Net Charge0
Average Mass649.770
Monoisotopic Mass649.25702
SMILESCCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-;
InChIKeyMMMVNAGRWOJNMW-FJBFXRHMSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
fibroblast growth factor receptor antagonist  An antagonist at the fibroblast growth factor receptor.
vascular endothelial growth factor receptor antagonist  An antagonist at the vascular endothelial growth factor receptor.
tyrosine kinase inhibitor  Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
Applications:
angiogenesis inhibitor  An agent and endogenous substances that antagonize or inhibit the development of new blood vessels.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
antifibrotic agent  Any agent which acts to reduce fibrosis.
ChEBI Ontology
Outgoing Relation(s)
nintedanib esylate (CHEBI:85170) has part nintedanib(1+) (CHEBI:85172)
nintedanib esylate (CHEBI:85170) has role angiogenesis inhibitor (CHEBI:48422)
nintedanib esylate (CHEBI:85170) has role antifibrotic agent (CHEBI:233423)
nintedanib esylate (CHEBI:85170) has role antineoplastic agent (CHEBI:35610)
nintedanib esylate (CHEBI:85170) has role fibroblast growth factor receptor antagonist (CHEBI:63457)
nintedanib esylate (CHEBI:85170) has role tyrosine kinase inhibitor (CHEBI:38637)
nintedanib esylate (CHEBI:85170) has role vascular endothelial growth factor receptor antagonist (CHEBI:65207)
nintedanib esylate (CHEBI:85170) is a indolyl carboxylic acid (CHEBI:46867)
nintedanib esylate (CHEBI:85170) is a organic molecular entity (CHEBI:50860)
nintedanib esylate (CHEBI:85170) is a organosulfonate salt (CHEBI:64382)
IUPAC Name 
methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate ethanesulfonate
Synonyms  Source
Nintedanib esilateChEMBL
Nintedanib ethanesulfonateKEGG DRUG
Brand Names  Source
Nintedanib accordChEMBL
OfevChEBI
Manual XrefsDatabases
D10396KEGG DRUG
Registry NumbersSources
Reaxys:14300928Reaxys
CAS:656247-18-6KEGG DRUG
CAS:656247-18-6ChemIDplus
Citations