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ASP3026

CAT: 0931-T1962-07Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-T1962-07Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1097917-15-1
Target
ALK, ROS Kinase, Apoptosis, Caspase, PARP, Akt, STAT, JNK, IGF-1R
Related Pathways
Stem Cells, JAK/STAT signaling, MAPK, Apoptosis, Proteases/Proteasome, Chromatin/Epigenetic, DNA Damage/DNA Repair, Cytoskeletal Signaling, Angiogenesis, Tyrosine Kinase/Adaptors, PI3K/Akt/mTOR signaling
Purity
0.9981
Bioactivity
ASP3026 has been used in trials studying the treatment of Solid Tumor, B-Cell Lymphoma, Advanced Malignancies, Positive for Anaplastic Lymphoma Kinase, and Positive for Proto-Oncogene Tyrosine-Protein Kinase ROS.
Smiles
COc1cc(ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Molecular Formula
C29H40N8O3S
Molecular Weight
580.74
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Asp-3026

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.

CAS Number1097917-15-1
PubChem CID25134326
IUPAC Name2-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 FormulaC29H40N8O3S
Molecular Weight580.7
XLogP4.8
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity904
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC
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
Chemical Structure
2D Structure
2D structure of Asp-3026
CAS: 1097917-15-1
CID: 25134326
Formula: C29H40N8O3S
MW: 580.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.7
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass580.29440834
Monoisotopic Mass580.29440834
Topological Polar Surface Area124 Ų
Heavy Atom Count41
Formal Charge0
Complexity904
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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