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ATAG 2139

CAT: 0804-HY-161162-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-161162-01Size:1 mg
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Description
ATAG 2139 (CFT-2139) is an aTAG-based MTH1 fusion protein degrader with a DC50 value of 1.1 nM. aTAG 2139 has a Ki value of 2.1 nM for MTH1[1].
CAS Number
2387510-81-6
Product Name Alternative
CFT-2139
UNSPSC
12352005
Target
DNA/RNA Synthesis
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-programmed cell death
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/atag-2139.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC=C(C2=CC=C3N=CC(C(NC)=O)=C(C3=C2)NC4=CC=CC=C4)C=N1)NCCCCNC(COC5=CC=CC(C(N6C7C(NC(CC7)=O)=O)=O)=C5C6=O)=O
Molecular Formula
C42H38N8O8
Molecular Weight
782.80
References & Citations
[1]Veits G K, et al. Development of an AchillesTAG degradation system and its application to control CAR-T activity[J]. Current Research in Chemical Biology, 2021, 1: 100010.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-anilino-6-[6-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]pyridin-3-yl]-N-methylquinoline-3-carboxamide
CAS Number2387510-81-6
PubChem CID146018963
IUPAC Name4-anilino-6-[6-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]-3-pyridinyl]-N-methylquinoline-3-carboxamide
Molecular FormulaC42H38N8O8
Molecular Weight782.8
XLogP3.7
Topological Polar Surface Area218
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count58
Formal Charge0
Complexity1540
SMILES
CNC(=O)C1=CN=C2C=CC(=CC2=C1NC3=CC=CC=C3)C4=CN=C(C=C4)C(=O)NCCCCNC(=O)COC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O
InChI
InChI=1S/C42H38N8O8/c1-43-38(53)29-22-47-30-14-12-24(20-28(30)37(29)48-26-8-3-2-4-9-26)25-13-15-31(46-21-25)39(54)45-19-6-5-18-44-35(52)23-58-33-11-7-10-27-36(33)42(57)50(41(27)56)32-16-17-34(51)49-40(32)55/h2-4,7-15,20-22,32H,5-6,16-19,23H2,1H3,(H,43,53)(H,44,52)(H,45,54)(H,47,48)(H,49,51,55)
InChIKey
IKLCDLVLZPLJRR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-anilino-6-[6-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]pyridin-3-yl]-N-methylquinoline-3-carboxamide
CAS: 2387510-81-6
CID: 146018963
Formula: C42H38N8O8
MW: 782.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight782.8
XLogP33.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass782.28126020
Monoisotopic Mass782.28126020
Topological Polar Surface Area218 Ų
Heavy Atom Count58
Formal Charge0
Complexity1540
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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