Asp-3026
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
Molecular Identity
Asp-3026
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
PubChem CID: 25134326
ASP-3026 is 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. It has a role as an EC 6.1.1.6 (lysine--tRNA ligase) inhibitor, an antineoplastic agent, an antimalarial, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an apoptosis inducer. It is a monomethoxybenzene, a member of piperidines, an aromatic amine, a sulfone, a diamino-1,3,5-triazine, a N-methylpiperazine and a secondary amino compound.
2D Structure
Properties
C29H40N8O3S
Molecular Formula
580.70
Molecular Weight
g/mol
580.2944
Exact Mass
Da
4.8
XLogP
Drug-like (Lipinski: < 5)
124
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
11
H-Bond Acceptors
904
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OCIsomeric SMILES
SMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OCSynonyms(20)
ASP30261097917-15-1ASP-3026ASP 3026N2-[2-Methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-1,3,5-triazine-2,4-diamineHP4L6MXF102-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:167650DTXSID90149038N2-{2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL}-N4-[2-(PROPANE-2-SULFONYL)PHENYL]-1,3,5-TRIAZINE-2,4-DIAMINEN-(2-METHOXY-4-(4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL)PHENYL)-N'-(2-(PROPAN-2-YLSULFONYL)PHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE2-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-diamineN-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N'-[2-(propan-2-ylsulfonyl)phenyl]-1,3,5-triazine-2,4-diamineN2-(2-Methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-N4-(2-((1-methylethyl)sulfonyl)phenyl)-1,3,5-triazine-2,4-diamineN2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)-N4-(2-(propane-2-sulfonyl)phenyl)-1,3,5-triazine-2,4-diamine
Data from PubChem (NCBI)
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