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TH5427

CAT: 1410-M28237-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1410-M28237-07Size:100 mg
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Description
TH5427 is a lead NUDT5 inhibitor (MG assay IC50 = 29 nM) .
CAS Number
2253744-56-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
491.33
Molecular Formula
C20H20Cl2N8O3
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

TH5427

NUDT5 inhibitor blocks hormone signaling in breast cancer cells; structure in first source

CAS Number2253744-56-6
PubChem CID132472992
IUPAC Name7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
Molecular FormulaC20H20Cl2N8O3
Molecular Weight491.3
XLogP1.7
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity759
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC4=NN=C(O4)C5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C20H20Cl2N8O3/c1-27-16-15(18(31)28(2)20(27)32)30(19(24-16)29-7-5-23-6-8-29)10-14-25-26-17(33-14)11-3-4-12(21)13(22)9-11/h3-4,9,23H,5-8,10H2,1-2H3
InChIKey
QXCXMVYVUHVFLP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TH5427
CAS: 2253744-56-6
CID: 132472992
Formula: C20H20Cl2N8O3
MW: 491.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.3
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass490.1035419
Monoisotopic Mass490.1035419
Topological Polar Surface Area113 Ų
Heavy Atom Count33
Formal Charge0
Complexity759
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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