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TL13-112

CAT: 0957-E1846-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-E1846-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TL13-112 is a degrader of anaplastic lymphoma kinase (ALK) with an IC50 of 0.60 nM. It demonstrates anti-proliferative activity in non-small-cell lung cancer (NSCLC) and anaplastic large cell lymphoma (ALCL) cell lines.
CAS Number
2229037-19-6
Target
ALK
Activity
Protein Tyrosine Kinase
Molecular Formula
C49H60ClN9O10S

Chemical Information

N-(2-(2-(2-(4-(4-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamide
CAS Number2229037-19-6
PubChem CID138108958
IUPAC NameN-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide
Molecular FormulaC49H60ClN9O10S
Molecular Weight1002.6
XLogP6.4
Topological Polar Surface Area248
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count22
Heavy Atom Count70
Formal Charge0
Complexity1890
SMILES
CC1=CC(=C(C=C1C2CCN(CC2)CCOCCOCCNC(=O)CNC3=CC=CC4=C3C(=O)N(C4=O)C5CCC(=O)NC5=O)OC(C)C)NC6=NC=C(C(=N6)NC7=CC=CC=C7S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C49H60ClN9O10S/c1-29(2)69-40-26-34(31(5)25-38(40)55-49-53-27-35(50)45(57-49)54-36-10-6-7-12-41(36)70(65,66)30(3)4)32-15-18-58(19-16-32)20-22-68-24-23-67-21-17-51-43(61)28-52-37-11-8-9-33-44(37)48(64)59(47(33)63)39-13-14-42(60)56-46(39)62/h6-12,25-27,29-30,32,39,52H,13-24,28H2,1-5H3,(H,51,61)(H,56,60,62)(H2,53,54,55,57)
InChIKey
XIRQUXILNXIWDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(2-(2-(4-(4-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamide
CAS: 2229037-19-6
CID: 138108958
Formula: C49H60ClN9O10S
MW: 1002.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1002.6
XLogP36.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count22
Exact Mass1001.3872380
Monoisotopic Mass1001.3872380
Topological Polar Surface Area248 Ų
Heavy Atom Count70
Formal Charge0
Complexity1890
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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