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Talogreptide mesaroxetan

CAT: 0804-HY-P10590Size: 1 EachDry Ice: NoHazardous: No
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Description
Talogreptide mesaroxetan is a diagnostic imaging agent, with antineoplastic effect[1].
CAS Number
1801418-23-4
UNSPSC
12352209
Target
Fluorescent Dye
Type
Peptides
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/talogreptide-mesaroxetan.html
Smiles
O=C(N[C@@H](C)C(N[C@@H](C(C)C)C(NCC(N[C@H](C(N[C@@H](CC(C)C)[C@@H](O)CC(N[C@H](C(N)=O)CC(C)C)=O)=O)CC1=CN=CN1)=O)=O)=O)[C@@H](NC([C@H](CCC(N)=O)NC([C@H](NC(CCOCCOCCOCCOCCNC(CCCC(NC(CNCCNC2)(CNCCNC3)CNCCNCC23C)=O)=O)=O)CC4=CC=CC=C4)=O)=O)CC5=CNC6=CC=CC=C56
Molecular Formula
C86H140N22O18
Molecular Weight
1770.17
References & Citations
[1]Talogreptide mesaroxetan. WHO Drug Information, Vol. 37, No. 4, 2023.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Talogreptide Mesaroxetan

Talogreptide mesaroxetan is a small molecule drug. The usage of the INN stem '-xetan' in the name indicates that Talogreptide mesaroxetan is a chelating agent. Talogreptide mesaroxetan has a monoisotopic molecular weight of 1769.07 Da.

CAS Number1801418-23-4
PubChem CID168429478
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[3-[2-[2-[2-[2-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]pentanediamide
Molecular FormulaC86H140N22O18
Molecular Weight1770.2
XLogP-3
Topological Polar Surface Area580
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count25
Rotatable Bond Count54
Heavy Atom Count126
Formal Charge0
Complexity3300
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC(=O)NC56CNCCNCC(CNCCNC5)(CNCCNC6)C
InChI
InChI=1S/C86H140N22O18/c1-55(2)39-65(70(109)44-75(114)101-66(78(88)116)40-56(3)4)105-83(121)69(43-61-46-95-54-99-61)103-76(115)47-98-84(122)77(57(5)6)107-79(117)58(7)100-81(119)68(42-60-45-97-63-18-13-12-17-62(60)63)106-80(118)64(21-22-71(87)110)104-82(120)67(41-59-15-10-9-11-16-59)102-73(112)23-31-123-33-35-125-37-38-126-36-34-124-32-30-96-72(111)19-14-20-74(113)108-86-51-92-27-24-89-48-85(8,49-90-25-28-93-52-86)50-91-26-29-94-53-86/h9-13,15-18,45-46,54-58,64-70,77,89-94,97,109H,14,19-44,47-53H2,1-8H3,(H2,87,110)(H2,88,116)(H,95,99)(H,96,111)(H,98,122)(H,100,119)(H,101,114)(H,102,112)(H,103,115)(H,104,120)(H,105,121)(H,106,118)(H,107,117)(H,108,113)/t58-,64-,65-,66-,67+,68-,69-,70-,77-,85?,86?/m0/s1
InChIKey
SPYWMRXLJVOTHY-RZLLKRBWSA-N
Chemical Structure
2D Structure
2D structure of Talogreptide Mesaroxetan
CAS: 1801418-23-4
CID: 168429478
Formula: C86H140N22O18
MW: 1770.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1770.2
XLogP3-3
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count25
Rotatable Bond Count54
Exact Mass1769.07159571
Monoisotopic Mass1769.07159571
Topological Polar Surface Area580 Ų
Heavy Atom Count126
Formal Charge0
Complexity3300
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T89518-01Talogreptide mesaroxetan

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