CHEBI:90541 - 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
ChEBI ID CHEBI:90541
ChEBI ASCII Name 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
Definition A member of the class of phenylureas obtained by formal condensation of the carboxy group of (3-{5-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl}phenyl)carbamic acid with the amino group of 2-phenoxyaniline. An inhibitor of tyrosine kinase.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Matthias Ziehm
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C33H27N5O2
Net Charge 0
Average Mass 525.601
Monoisotopic Mass 525.21648
InChI InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)
InChIKey KSTUYVHCHCYOAB-UHFFFAOYSA-N
SMILES C(C1=CC=C(C=C1)C2=CN=C3NC=C(C4=CC=CC(NC(=O)NC5=CC=CC=C5OC6=CC=CC=C6)=C4)C3=C2)N
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor
An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that interferes with the action of receptor protein-tyrosine kinase (EC 2.7.10.1).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea (CHEBI:90541) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea (CHEBI:90541) is a aromatic ether (CHEBI:35618)
1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea (CHEBI:90541) is a phenylureas (CHEBI:134043)
1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea (CHEBI:90541) is a primary amino compound (CHEBI:50994)
1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea (CHEBI:90541) is a pyrrolopyridine (CHEBI:46771)
IUPAC Name
1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
Manual Xref Database
351 PDBeChem
View more database links
Registry Number Type Source
19791836 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
19394223 PubMed citation Europe PMC
22571659 PubMed citation Europe PMC
Last Modified
26 November 2016