CHEBI:167650 - ASP-3026

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ChEBI Name ASP-3026
ChEBI ID CHEBI:167650
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter R. Stephan
Supplier Information
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Formula C29H40N8O3S
Net Charge 0
Average Mass 580.750
Monoisotopic Mass 580.29441
InChI InChI=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)
InChIKey MGGBYMDAPCCKCT-UHFFFAOYSA-N
SMILES COC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=NC=N2)C=CC(=C1)N1CCC(CC1)N1CCN(C)CC1
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): 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).
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.
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).
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
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-diamine ChEBI
ASP 3026 ChemIDplus
ASP3026 ChemIDplus
N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamine ChEBI
Manual Xrefs Databases
28424239 ChemSpider
DB12729 DrugBank
F6O PDBeChem
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Registry Number Type Source
1097917-15-1 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
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Last Modified
15 March 2021