EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:229652 - iptacopan

Default Structure
ChEBI IDCHEBI:229652
ChEBI Nameiptacopan
Stars
DefinitionA member of the class of indoles that is 1H-indole substituted by [(2S,4S)-2-(4-carboxyphenyl)-4-ethoxypiperidin-1-yl]methyl, methoxy, and methyl groups at positions 4, 5, and 6, respectively. It is a potent inhibitor of complement factor B (IC50 = 10nM) with potential immunomodulatory activity.
Last Modified16 April 2024
SubmitterAdnan
DownloadsMolfile
FormulaC25H30N2O4
Net Charge0
Average Mass422.525
Monoisotopic Mass422.22056
SMILES[H][C@@]1(c2ccc(C(=O)O)cc2)C[C@@H](OCC)CCN1Cc1c(OC)cc(C)c2nccc12
InChIInChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1
InChIKeyRENRQMCACQEWFC-UGKGYDQZSA-N
Wikipedia
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
complement factor B inhibitor  Any inhibitor of complement factor B.
immunomodulator  Biologically active substance whose activity affects or plays a role in the functioning of the immune system.
Application:
immunomodulator  Biologically active substance whose activity affects or plays a role in the functioning of the immune system.
ChEBI Ontology
Outgoing Relation(s)
iptacopan (CHEBI:229652) has role complement factor B inhibitor (CHEBI:229655)
iptacopan (CHEBI:229652) has role immunomodulator (CHEBI:50846)
iptacopan (CHEBI:229652) is a benzoic acids (CHEBI:22723)
iptacopan (CHEBI:229652) is a diether (CHEBI:46786)
iptacopan (CHEBI:229652) is a ether (CHEBI:25698)
iptacopan (CHEBI:229652) is a indoles (CHEBI:24828)
iptacopan (CHEBI:229652) is a monocarboxylic acid (CHEBI:25384)
iptacopan (CHEBI:229652) is a piperidines (CHEBI:26151)
iptacopan (CHEBI:229652) is a tertiary amino compound (CHEBI:50996)
iptacopan (CHEBI:229652) is conjugate base of iptacopan(1+) (CHEBI:229656)
Incoming Relation(s)
iptacopan(1+) (CHEBI:229656) is conjugate acid of iptacopan (CHEBI:229652)
IUPAC Name 
4-{(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl}benzoic acid
INNs  Source
iptacopanWHO MedNet
iptacopanWHO MedNet
iptacopánWHO MedNet
iptacopanumWHO MedNet
Synonyms  Source
LNP 023DrugBank
LNP-023DrugBank
LNP023DrugBank
NVP-LNP023DrugBank
Manual XrefsDatabases
D12251KEGG DRUG
DB16200DrugBank
IptacopanWikipedia
JGQPDBeChem
Registry NumbersSources
CAS:1644670-37-0DrugBank
Citations