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DOTA-XYIMSR-01

CAT: 0804-HY-173116Size: 1 EachDry Ice: NoHazardous: No
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Description
DOTA-XYIMSR-01 is a molecular probe targeting CAIX that can be labeled with 177Lu for the inhibition and localization of malignant gliomas. The uptake of [177Lu] Lu-XYIMSR-01 in U87MG tumors is 6.19 % of the injected dose per gram (% ID/g), and the tumor-to-muscle uptake ratio is 20.14. In the orthotopic glioma model, combined injection with Temozolomide can significantly improve the survival rate of mice and inhibit tumor growth. DOTA-XYIMSR-01 shows promise for research in the field of anti-cancer therapy[1].
CAS Number
2051527-54-7
UNSPSC
12352005
Target
Carbonic Anhydrase
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
O=C(O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(NCCOCCOCCNC([C@@H](NC(C[C@@H](C(O)=O)NC(C[C@@H](C(O)=O)NC(CCC(C)(C2=CC=C(O)C=C2)C3=CC=C(O)C=C3)=O)=O)=O)CCCCN4C=C(CCCC(NC5=NN=C(S(=O)(N)=O)S5)=O)N=N4)=O)=O)CC1
Molecular Formula
C61H88N16O22S2
Molecular Weight
1461.58
References & Citations
[1]Wang J, et al. [177Lu]Lu-XYIMSR-01: A Novel CAIX-Targeted Radiotherapeutic for Enhanced Treatment of Malignant Glioma. Bioconjug Chem. 2025 Mar 19;36 (3) :588-596.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Dota-xyimsr-01
CAS Number2051527-54-7
PubChem CID124107850
IUPAC Name(2S)-2-[4,4-bis(4-hydroxyphenyl)pentanoylamino]-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-4-oxobutanoic acid
Molecular FormulaC61H88N16O22S2
Molecular Weight1461.6
XLogP-11.5
Topological Polar Surface Area586
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count32
Rotatable Bond Count43
Heavy Atom Count101
Formal Charge0
Complexity2750
SMILES
CC(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCN1C=C(N=N1)CCCC(=O)NC2=NN=C(S2)S(=O)(=O)N)C(=O)NCCOCCOCCNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)C(=O)O)(C4=CC=C(C=C4)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C61H88N16O22S2/c1-61(40-8-12-43(78)13-9-40,41-10-14-44(79)15-11-41)17-16-49(81)66-46(57(92)93)33-51(83)67-47(58(94)95)34-50(82)65-45(6-2-3-20-77-35-42(69-72-77)5-4-7-48(80)68-59-70-71-60(100-59)101(62,96)97)56(91)64-19-30-99-32-31-98-29-18-63-52(84)36-73-21-23-74(37-53(85)86)25-27-76(39-55(89)90)28-26-75(24-22-73)38-54(87)88/h8-15,35,45-47,78-79H,2-7,16-34,36-39H2,1H3,(H,63,84)(H,64,91)(H,65,82)(H,66,81)(H,67,83)(H,85,86)(H,87,88)(H,89,90)(H,92,93)(H,94,95)(H2,62,96,97)(H,68,70,80)/t45-,46-,47-/m0/s1
InChIKey
DMAXCXQYACQFKS-OLCJBLMYSA-N
Chemical Structure
2D Structure
2D structure of Dota-xyimsr-01
CAS: 2051527-54-7
CID: 124107850
Formula: C61H88N16O22S2
MW: 1461.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1461.6
XLogP3-11.5
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count32
Rotatable Bond Count43
Exact Mass1460.57005085
Monoisotopic Mass1460.57005085
Topological Polar Surface Area586 Ų
Heavy Atom Count101
Formal Charge0
Complexity2750
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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