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ASP3026

CAT: 0013-GTR19163672-09Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19163672-09Size:100 mg
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Description
ASP3026 is a potent small molecule ALK inhibitor with IC50 of 3.5, 10, 5.4 and 6.8 nM for wt ALK, ALK F1174L, ALK R1275Q and NPM1-ALK, respectively; also potently inhibits Ack, EGFR L858R, FRK and LTK with IC50 of 5-85 nM, inhibits the growth of NCI-H2228 cells with IC50 of 64.8 nM; enhances the antitumor activities of paclitaxel and pemetrexed without affecting body weight in mice model.Blood Cancer Phase 1 Discontinued.
CAS Number
1097917-15-1
Product Name Alternative
ASP 3026 | ASP-3026
Purity
>98% (HPLC)
Solubility
10 mM in DMSO
Smiles
O=S (C1=CC=CC=C1NC2=NC=NC (NC3=CC=C (N4CCC (N5CCN (C) CC5) CC4) C=C3OC) =N2) (C (C) C) =O
Molecular Formula
C29H40N8O3S
Molecular Weight
580.7
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
1,3,5-Triazine-2,4-diamine, N2-[2-methoxy-4-[4- (4-methyl-1-piperazinyl) -1-piperidinyl]phenyl]-N4-[2-[ (1-methylethyl) sulfonyl]phenyl]-

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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A3193-200ASP3026
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A11773-25ASP3026 25mg
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A11773-100ASP3026 100mg
A11773-10ASP3026 10mg
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