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TNKS-2-IN-3

CAT: 0804-HY-172747Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-172747Size:1 Each
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Description
TNKS-2-IN-3 (Compound 5) is a selective competitive tankyrase 2 (TNKS2) inhibitor with an IC50 value of 0.3 nM, showing over 20-fold selectivity over TNKS1 and more than 100-fold selectivity over PARP1/2. TNKS-2-IN-3 stabilizes axin and suppresses the Wnt/β-catenin pathway by inhibiting TNKS2-mediated ADP-ribosylation, exhibiting antiproliferative activity in colorectal cancer cells. TNKS-2-IN-3 is proming for rasearch of solid tumors with aberrant Wnt pathway activation, such as colorectal cancer[1].
CAS Number
2580941-64-4
UNSPSC
12352211
Target
PARP
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
O=C1NC(SCCN2CCN(CC2)CCSC(NC3=O)=NC4=C3C=CC=C4)=NC5=C1C=CC=C5
Molecular Formula
C24H26N6O2S2
Molecular Weight
494.63
References & Citations
[1]Tomassi S, et al. From PARP1 to TNKS2 Inhibition: A Structure-Based Approach. ACS Med Chem Lett. 2020 Feb 3;11 (5) :862-868.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PARP1; PARP2; TNKS1/PARP5A; TNKS2/PARP5B

Chemical Information

Bis-quinazolinone 5
CAS Number2580941-64-4
PubChem CID145996538
IUPAC Name2-[2-[4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]ethyl]piperazin-1-yl]ethylsulfanyl]-3H-quinazolin-4-one
Molecular FormulaC24H26N6O2S2
Molecular Weight494.6
XLogP2.9
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity747
SMILES
C1CN(CCN1CCSC2=NC3=CC=CC=C3C(=O)N2)CCSC4=NC5=CC=CC=C5C(=O)N4
InChI
InChI=1S/C24H26N6O2S2/c31-21-17-5-1-3-7-19(17)25-23(27-21)33-15-13-29-9-11-30(12-10-29)14-16-34-24-26-20-8-4-2-6-18(20)22(32)28-24/h1-8H,9-16H2,(H,25,27,31)(H,26,28,32)
InChIKey
RHCZTJJJLXGIDT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bis-quinazolinone 5
CAS: 2580941-64-4
CID: 145996538
Formula: C24H26N6O2S2
MW: 494.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight494.6
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass494.15586644
Monoisotopic Mass494.15586644
Topological Polar Surface Area140 Ų
Heavy Atom Count34
Formal Charge0
Complexity747
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