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CHEBI:82669 - AS-I-145

ChEBI IDCHEBI:82669
ChEBI NameAS-I-145
Stars
DefinitionAn indolecarboxamide obtained by the formal condensation of the carboxy group of 5,6,7-trimethoxyindole-2-carboxylic acid with the 2-amino group of 1-(2-chloroethyl)-2,4-diaminonaphthalene.
Last Modified8 August 2014
SubmitterSteve
DownloadsMolfile
FormulaC24H24ClN3O4
Net Charge0
Average Mass453.926
Monoisotopic Mass453.14553
SMILESCOc1cc2cc(C(=O)Nc3cc(N)c4ccccc4c3CCCl)nc2c(OC)c1OC
InChIInChI=1S/C24H24ClN3O4/c1-30-20-11-13-10-19(27-21(13)23(32-3)22(20)31-2)24(29)28-18-12-17(26)15-7-5-4-6-14(15)16(18)8-9-25/h4-7,10-12,27H,8-9,26H2,1-3H3,(H,28,29)
InChIKeyMNFPZBOQEWMBOK-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
AS-I-145 (CHEBI:82669) has role antineoplastic agent (CHEBI:35610)
AS-I-145 (CHEBI:82669) is a aromatic amine (CHEBI:33860)
AS-I-145 (CHEBI:82669) is a aromatic ether (CHEBI:35618)
AS-I-145 (CHEBI:82669) is a indolecarboxamide (CHEBI:46921)
AS-I-145 (CHEBI:82669) is a organochlorine compound (CHEBI:36683)
IUPAC Name 
N-[4-amino-1-(2-chloroethyl)-2-naphthyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
Registry NumbersSources
Reaxys:10125806Reaxys
Citations