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XV 459

CAT: 0013-GTR19192321Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192321Size:25 mg
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Description
XV 459 is a small molecule biochemical compound utilized in research. It functions as a potent and selective inhibitor of the Tankyrase enzymes, which are involved in Wnt/β-catenin signaling. This makes it a valuable tool for studying cancer biology and cellular processes in both in vitro and in vivo models.
CAS Number
170902-52-0
Smiles
C (C (NC[C@H] (NC (OCCCC) =O) C (O) =O) =O) [C@H]1CC (=NO1) C2=CC=C (C (=N) N) C=C2
Molecular Formula
C20H27N5O6
Molecular Weight
433.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

XV 459

structure in first source

CAS Number170902-52-0
PubChem CID177231
IUPAC Name(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
Molecular FormulaC20H27N5O6
Molecular Weight433.5
XLogP0.7
Topological Polar Surface Area176
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count31
Formal Charge0
Complexity690
SMILES
CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)C2=CC=C(C=C2)C(=N)N)C(=O)O
InChI
InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
InChIKey
SRRJCHGGTPFZSS-ZBFHGGJFSA-N
Chemical Structure
2D Structure
2D structure of XV 459
CAS: 170902-52-0
CID: 177231
Formula: C20H27N5O6
MW: 433.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.5
XLogP30.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass433.19613360
Monoisotopic Mass433.19613360
Topological Polar Surface Area176 Ų
Heavy Atom Count31
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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