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PROTAC TTK degrader-1

CAT: 0931-T81375-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81375-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2953426-43-0
Target
PROTACs
Related Pathways
PROTAC
Bioactivity
PROTAC TTK degrader-1, a potent threonine tyrosine kinase (TTK) PROTAC degrader, demonstrates DC50 values of 1.7 nM in COLO-205 cells and 5.8 nM in HCT-116 cells, indicating effective target degradation. Furthermore, it shows anticancer efficacy in a xenograft mouse model with COLO-205 human colorectal cancer cells [1].
Smiles
O=C1N(C=2C(=CN=C(NC3=C(OC)C=C(C=C3)N4CCN(C(CCCC#CC=5C=C6C(=CC5)C(=O)N(C6)C7C(=O)NC(=O)CC7)=O)CC4)N2)C(C)=C1)[C@H]8CC[C@@H](NC(CC)=O)CC8
Molecular Formula
C47H53N9O7
Molecular Weight
855.98
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC TTK degrader-1
CAS Number2953426-43-0
PubChem CID163322042
IUPAC NameN-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
Molecular FormulaC47H53N9O7
Molecular Weight856.0
XLogP3.3
Topological Polar Surface Area186
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count63
Formal Charge0
Complexity1830
SMILES
CCC(=O)NC1CCC(CC1)N2C(=O)C=C(C3=CN=C(N=C32)NC4=C(C=C(C=C4)N5CCN(CC5)C(=O)CCCC#CC6=CC7=C(C=C6)C(=O)N(C7)C8CCC(=O)NC8=O)OC)C
InChI
InChI=1S/C47H53N9O7/c1-4-40(57)49-32-11-13-33(14-12-32)56-43(60)24-29(2)36-27-48-47(52-44(36)56)50-37-17-15-34(26-39(37)63-3)53-20-22-54(23-21-53)42(59)9-7-5-6-8-30-10-16-35-31(25-30)28-55(46(35)62)38-18-19-41(58)51-45(38)61/h10,15-17,24-27,32-33,38H,4-5,7,9,11-14,18-23,28H2,1-3H3,(H,49,57)(H,48,50,52)(H,51,58,61)
InChIKey
LWHJKWAUKAHIGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC TTK degrader-1
CAS: 2953426-43-0
CID: 163322042
Formula: C47H53N9O7
MW: 856.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight856.0
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass855.40679506
Monoisotopic Mass855.40679506
Topological Polar Surface Area186 Ų
Heavy Atom Count63
Formal Charge0
Complexity1830
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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