DOTA-XYIMSR-01

CAT: 0931-T206524-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-T206524-01Size:10 mg

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CAS Number

2051527-54-7

Target

Carbonic Anhydrase

Related Pathways

Metabolism

Bioactivity

DOTA-XYIMSR-01 is a molecular probe targeting CAIX, capable of being labeled with 177Lu for the treatment and localization of malignant gliomas. The uptake of [177Lu]Lu-XYIMSR-01 in U87MG tumors is 6.19% injected dose per gram (% ID/g), with a tumor-to-muscle uptake ratio of 20.14. In an orthotopic glioma model, co-administration with temozolomide significantly enhances survival rates and inhibits tumor growth in mice. DOTA-XYIMSR-01 shows potential for research in the field of cancer treatment.

Smiles

C(CCC(N[C@@H](CC(N[C@@H](CC(N[C@@H](CCCCN1C=C(CCCC(NC=2SC(S(N)(=O)=O)=NN2)=O)N=N1)C(NCCOCCOCCNC(CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)=O)=O)=O)C(O)=O)=O)C(O)=O)=O)(C)(C4=CC=C(O)C=C4)C5=CC=C(O)C=C5

Molecular Formula

C61H88N16O22S2

Molecular Weight

1461.57

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Dota-xyimsr-01

CAS Number	2051527-54-7
PubChem CID	124107850
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 Formula	C61H88N16O22S2
Molecular Weight	1461.6
XLogP	-11.5
Topological Polar Surface Area	586
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	43
Heavy Atom Count	101
Formal Charge	0
Complexity	2750

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

CAS: 2051527-54-7

CID: 124107850

Formula: C61H88N16O22S2

MW: 1461.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1461.6
XLogP3	-11.5
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	43
Exact Mass	1460.57005085
Monoisotopic Mass	1460.57005085
Topological Polar Surface Area	586 Å²
Heavy Atom Count	101
Formal Charge	0
Complexity	2750
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-173116	DOTA-XYIMSR-01
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DOTA-XYIMSR-01

Chemical Information

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