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CHEBI:232716 - BI-4020

ChEBI IDCHEBI:232716
ChEBI NameBI-4020
Stars
DefinitionA macrocycle with formula C30H38N8O2. It is a potent inhibitor of triple mutant EGFRdel19 T790M C797S variant and shows efficacy for regressing tumor xenografts in vivo.
Last Modified25 November 2024
SubmitterAdnan
DownloadsMolfile
FormulaC30H38N8O2
Net Charge0
Average Mass542.688
Monoisotopic Mass542.31177
SMILESCc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C2=O)Nc2ccc(CN3CCN(C)CC3)cc21
InChIInChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
InChIKeyAIQBYZOTCIQTGW-HXUWFJFHSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
epidermal growth factor receptor antagonist  An antagonist at the epidermal growth factor receptor.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
BI-4020 (CHEBI:232716) has role antineoplastic agent (CHEBI:35610)
BI-4020 (CHEBI:232716) has role epidermal growth factor receptor antagonist (CHEBI:74440)
BI-4020 (CHEBI:232716) is a N-methylpiperazine (CHEBI:46920)
BI-4020 (CHEBI:232716) is a ether (CHEBI:25698)
BI-4020 (CHEBI:232716) is a indoles (CHEBI:24828)
BI-4020 (CHEBI:232716) is a macrocycle (CHEBI:51026)
BI-4020 (CHEBI:232716) is a pyrazoles (CHEBI:26410)
BI-4020 (CHEBI:232716) is a pyridinecarboxamide (CHEBI:25529)
IUPAC Name 
[10(10a)E,18R]-1,6,18-trimethyl-14-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-1H,17H-8,4-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-9(11H)-one
Synonyms  Source
BI4020ChEBI
BI 4020ChEBI
Manual XrefsDatabases
XA4PDBeChem
Registry NumbersSources
CAS:2664214-60-0ChEBI
Citations