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TNKS 22

CAT: 0804-HY-12601Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-12601Size:1 Each
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Description
TNKS 22 (compound 22) is an orally active and selective tankyrase inhibitor. TNKS 22 inhibits TNKS1 and TNKS2 with IC50s of 0.1 and 4.1 nM, respectively[1].
CAS Number
1507362-00-6
Product Name Alternative
TNKS-IN-22
UNSPSC
12352005
Target
PARP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/tnks-22.html
Smiles
O=C1C2=CC=CC=C2NC(SCCC(N[C@@H]3CC[C@@H](C4=NN=C(C5=CC=CC=C5)O4)CC3)=O)=N1
Molecular Formula
C25H25N5O3S
Molecular Weight
475.56
References & Citations
[1]Hua Z, et al. Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors. J Med Chem. 2013 Dec 27;56 (24) :10003-15.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

3-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)sulfanyl]-N-[trans-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)cyclohexyl]propanamide
CAS Number1507362-00-6
PubChem CID135566882
IUPAC Name3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
Molecular FormulaC25H25N5O3S
Molecular Weight475.6
XLogP3.4
Topological Polar Surface Area135
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity751
SMILES
C1CC(CCC1C2=NN=C(O2)C3=CC=CC=C3)NC(=O)CCSC4=NC5=CC=CC=C5C(=O)N4
InChI
InChI=1S/C25H25N5O3S/c31-21(14-15-34-25-27-20-9-5-4-8-19(20)22(32)28-25)26-18-12-10-17(11-13-18)24-30-29-23(33-24)16-6-2-1-3-7-16/h1-9,17-18H,10-15H2,(H,26,31)(H,27,28,32)
InChIKey
IOMJPRIMVDNEHH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)sulfanyl]-N-[trans-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)cyclohexyl]propanamide
CAS: 1507362-00-6
CID: 135566882
Formula: C25H25N5O3S
MW: 475.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass475.16781085
Monoisotopic Mass475.16781085
Topological Polar Surface Area135 Ų
Heavy Atom Count34
Formal Charge0
Complexity751
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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