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UBA5-IN-1

CAT: 0804-HY-148266-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-148266-01Size:5 mg
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Description
UBA5-IN-1 (compound 8.5) is a selective UBA5 inhibitor with an IC50 value of 4.0 μM. UBA5-IN-1 inhibits cell proliferation of Sk-Luci6 cancer cells with high expression levels of UBA5[1].
CAS Number
1831169-11-9
UNSPSC
12352300
Target
E1/E2/E3 Enzyme
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/uba5-in-1.html
Purity
98.0
Solubility
DMF : 100 mg/mL (ultrasonic) |DMSO : 50 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=S(C(F)(F)F)([O-])=O.O=S(C(F)(F)F)([O-])=O.NC1=C(N=CN2[C@H]3[C@H](O)[C@H](O)[C@@H](C(NCCCCCC([N]45[Zn+2]67[N@@](CC[N]6([H])CC[N@]7([H])CC5)([H])CC4)=O)=O)O3)C2=NC=N1
Molecular Formula
C26H40F6N10O11S2Zn
Molecular Weight
912.16
References & Citations
[1]da Silva SR, et al. A selective inhibitor of the UFM1-activating enzyme, UBA5. Bioorg Med Chem Lett. 2016 Sep 15;26 (18) :4542-4547.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Uba5-IN-1
CAS Number1831169-11-9
PubChem CID165437237
IUPAC Namezinc;(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide;bis(trifluoromethanesulfonate)
Molecular FormulaC26H40F6N10O11S2Zn
Molecular Weight912.2
Topological Polar Surface Area336
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count24
Rotatable Bond Count8
Heavy Atom Count56
Formal Charge0
Complexity921
SMILES
C1CNCCN(CCNCCN1)C(=O)CCCCCNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Zn+2]
InChI
InChI=1S/C24H40N10O5.2CHF3O3S.Zn/c25-21-17-22(31-14-30-21)34(15-32-17)24-19(37)18(36)20(39-24)23(38)29-5-3-1-2-4-16(35)33-12-10-27-8-6-26-7-9-28-11-13-33;2*2-1(3,4)8(5,6)7;/h14-15,18-20,24,26-28,36-37H,1-13H2,(H,29,38)(H2,25,30,31);2*(H,5,6,7);/q;;;+2/p-2/t18-,19+,20-,24+;;;/m0.../s1
InChIKey
DLPRYIVGTKSVTR-WAYDLRBYSA-L
Chemical Structure
2D Structure
2D structure of Uba5-IN-1
CAS: 1831169-11-9
CID: 165437237
Formula: C26H40F6N10O11S2Zn
MW: 912.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight912.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count24
Rotatable Bond Count8
Exact Mass910.151505
Monoisotopic Mass910.151505
Topological Polar Surface Area336 Ų
Heavy Atom Count56
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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