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TNKS-IN-4

CAT: 0804-HY-12602Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-12602Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TNKS-IN-4 (compound 49) is an orally active tankyrase (TNKS) inhibitor with IC50 values of 0.1 nM and 7.6nM for TNKS1 and TNKS2, respectively. TNKS-IN-4 can be used for study of APC-mutant colorectal cancer[1].
CAS Number
1507362-06-2
UNSPSC
12352005
Target
PARP
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Field of Research
Cancer
Smiles
O=C1C2=CC=CC=C2NC(SCCC(N[C@@H]3CC[C@@H](OC4=CC=C(C#N)C=C4)CC3)=O)=N1
Molecular Formula
C24H24N4O3S
Molecular Weight
448.54
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
Isoform
TNKS1/PARP5A; TNKS2/PARP5B

Chemical Information

N-[trans-4-(4-Cyanophenoxy)cyclohexyl]-3-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)sulfanyl]propanamide
CAS Number1507362-06-2
PubChem CID135566884
IUPAC NameN-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
Molecular FormulaC24H24N4O3S
Molecular Weight448.5
XLogP3.6
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity748
SMILES
C1CC(CCC1NC(=O)CCSC2=NC3=CC=CC=C3C(=O)N2)OC4=CC=C(C=C4)C#N
InChI
InChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)
InChIKey
MCMCBDOVNWSRNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[trans-4-(4-Cyanophenoxy)cyclohexyl]-3-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)sulfanyl]propanamide
CAS: 1507362-06-2
CID: 135566884
Formula: C24H24N4O3S
MW: 448.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass448.15691181
Monoisotopic Mass448.15691181
Topological Polar Surface Area129 Ų
Heavy Atom Count32
Formal Charge0
Complexity748
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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