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CHEBI:167650 - ASP-3026

ChEBI IDCHEBI:167650
ChEBI NameASP-3026
Stars
DefinitionA member of the class of diamino-1,3,5-triazines that is 1,3,5-triazine-2,4-diamine in which the amino groups at positions 2 and 4 are respectively carrying 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl and 2-(propan-2-ylsulfonyl)phenyl substituents. It is a potent inhibitor of anaplastic lymphoma kinase (ALK), Ack and ROS1 activity (IC50 values are 3.5, 5.8 and 8.9 nM respectively) and exhibits anti-cancer properties.
Last Modified15 March 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC29H40N8O3S
Net Charge0
Average Mass580.759
Monoisotopic Mass580.29441
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
InChIKeyMGGBYMDAPCCKCT-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
antimalarial  A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
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).
EC 6.1.1.6 (lysine--tRNA ligase) inhibitor  An EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor that specifically inhibits the action of lysine-tRNA ligase (EC 6.1.1.6).
Applications:
antimalarial  A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
ASP-3026 (CHEBI:167650) has role antimalarial (CHEBI:38068)
ASP-3026 (CHEBI:167650) has role antineoplastic agent (CHEBI:35610)
ASP-3026 (CHEBI:167650) has role apoptosis inducer (CHEBI:68495)
ASP-3026 (CHEBI:167650) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
ASP-3026 (CHEBI:167650) has role EC 6.1.1.6 (lysine—tRNA ligase) inhibitor (CHEBI:167677)
ASP-3026 (CHEBI:167650) is a N-methylpiperazine (CHEBI:46920)
ASP-3026 (CHEBI:167650) is a aromatic amine (CHEBI:33860)
ASP-3026 (CHEBI:167650) is a diamino-1,3,5-triazine (CHEBI:38170)
ASP-3026 (CHEBI:167650) is a monomethoxybenzene (CHEBI:25235)
ASP-3026 (CHEBI:167650) is a piperidines (CHEBI:26151)
ASP-3026 (CHEBI:167650) is a secondary amino compound (CHEBI:50995)
ASP-3026 (CHEBI:167650) is a sulfone (CHEBI:35850)
IUPAC Name 
N-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N'-[2-(propan-2-ylsulfonyl)phenyl]-1,3,5-triazine-2,4-diamine
Synonyms  Source
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamineChEBI
ASP 3026ChemIDplus
ASP3026ChemIDplus
N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamineChEBI
Manual XrefsDatabases
DB12729DrugBank
F6OPDBeChem
28424239ChemSpider
Registry NumbersSources
CAS:1097917-15-1ChemIDplus
Citations