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BCN-DOTA-GA

CAT: 0804-HY-164577Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-164577Size:1 Each
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Description
BCN-DOTA-GA is a cyclooctyne-linked DOTA chelator that can be labeled with radioactive zirconium-89 and used as a radionuclide-labeled drug conjugate (RDC) to target specific biomolecules, cells or tissues.
CAS Number
2416980-98-6
UNSPSC
12352203
Target
Radionuclide-Drug Conjugates (RDCs)
Type
Reference compound
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bcn-dota-ga.html
Smiles
O=C(NCCNC(OC[C@H]1[C@@]2([H])CCC#CCC[C@@]12[H])=O)CCC(N3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(O)=O
Molecular Formula
C32H50N6O11
Molecular Weight
694.77
Shipping Conditions
Room temperature
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
RDC Bifunctional Chelator

Chemical Information

Bcn-dota-GA
CAS Number2416980-98-6
PubChem CID130434561
IUPAC Name5-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
Molecular FormulaC32H50N6O11
Molecular Weight694.8
XLogP-8.8
Topological Polar Surface Area230
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count17
Heavy Atom Count49
Formal Charge0
Complexity1190
SMILES
C1C[C@@H]2[C@@H](C2COC(=O)NCCNC(=O)CCC(C(=O)O)N3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O)CCC#C1
InChI
InChI=1S/C32H50N6O11/c39-27(33-9-10-34-32(48)49-22-25-23-5-3-1-2-4-6-24(23)25)8-7-26(31(46)47)38-17-15-36(20-29(42)43)13-11-35(19-28(40)41)12-14-37(16-18-38)21-30(44)45/h23-26H,3-22H2,(H,33,39)(H,34,48)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t23-,24+,25?,26?
InChIKey
MOUWSYLGFZCMCN-JVOXHRMMSA-N
Chemical Structure
2D Structure
2D structure of Bcn-dota-GA
CAS: 2416980-98-6
CID: 130434561
Formula: C32H50N6O11
MW: 694.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight694.8
XLogP3-8.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count17
Exact Mass694.35375643
Monoisotopic Mass694.35375643
Topological Polar Surface Area230 Ų
Heavy Atom Count49
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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