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ASP3026

CAT: 0127-BUP10633-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10633-05Size:100 mg
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CAS Number
1097917-15-1
Synonyms
ASP 3026
Purity
=95%
Smiles
COc1cc(ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1

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
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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

Alternative Products

CatalogName
A3193-200ASP3026
HY-13326R-01ASP3026 (Standard)
A11773-200ASP3026 200mg
A11773-50ASP3026 50mg
A11773-25ASP3026 25mg
A11773-5ASP3026 5mg
A11773-100ASP3026 100mg
A11773-10ASP3026 10mg
A11773-10mM-DASP3026 10mM * 1mL in DMSO

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