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TL033 (TFA)

CAT: 0804-HY-147340A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147340A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TL033 TFA is a drug-Linker conjugates for ADC. TL033 TFA contains a linker and bioactive small molecule toxins. TL033 TFA can conjugate with Sacituzumab antibody (anti Trop-2) for synthesizing BT001021. BT001021 has anti-cancer activities against various cancers, such as breast cancer, non-small cell lung cancer (NSCLC), gastric cancer[1].
CAS Number
2746343-70-2
UNSPSC
12352005
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Field of Research
Cancer
Purity
98.06
Smiles
O=C1N2C(C3=NC4=CC=CC=C4C(CCN(C(C)C)S(C)(=O)=O)=C3C2)=CC5=C1COC([C@@]5(CC)OC(OCC6=CC=C(C=C6)NC([C@H](CCCCN)NC(COCC(NCCOCCOCCOCCOCCOCCOCCOCCOCCN7C=C(N=N7)CNC(CCCC#CC8=CN=C(S(C)(=O)=O)N=C8)=O)=O)=O)=O)=O)=O.OC(C(F)(F)F)=O.[x]
Molecular Formula
C76H103N13O23S2.xC2HF3O2
Molecular Weight
1630.83 (free base)
References & Citations
[1]Cai Jiaqiang, et al. Bioactive conjugate, preparation method therefor and use thereof. Patent CA3080236.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

TL033 (Tfa)
CAS Number2746343-70-2
PubChem CID178201530
IUPAC Name[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate;methane;2,2,2-trifluoroacetic acid
Molecular FormulaC79H108F3N13O25S2
Molecular Weight1760.9
Topological Polar Surface Area503
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count35
Rotatable Bond Count56
Heavy Atom Count122
Formal Charge0
Complexity3480
SMILES
C.CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CCN(C(C)C)S(=O)(=O)C)OC(=O)OCC6=CC=C(C=C6)NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN7C=C(N=N7)CNC(=O)CCCC#CC8=CN=C(N=C8)S(=O)(=O)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C76H103N13O23S2.C2HF3O2.CH4/c1-6-76(63-44-66-70-61(49-88(66)72(94)62(63)51-110-73(76)95)59(60-15-10-11-16-64(60)84-70)23-26-89(54(2)3)114(5,99)100)112-75(96)111-50-55-19-21-57(22-20-55)82-71(93)65(17-12-13-24-77)83-69(92)53-109-52-68(91)78-25-28-101-30-32-103-34-36-105-38-40-107-42-43-108-41-39-106-37-35-104-33-31-102-29-27-87-48-58(85-86-87)47-79-67(90)18-9-7-8-14-56-45-80-74(81-46-56)113(4,97)98;3-2(4,5)1(6)7;/h10-11,15-16,19-22,44-46,48,54,65H,6-7,9,12-13,17-18,23-43,47,49-53,77H2,1-5H3,(H,78,91)(H,79,90)(H,82,93)(H,83,92);(H,6,7);1H4/t65-,76-;;/m0../s1
InChIKey
KVTPBZJDYIBKNE-SNVOKXEBSA-N
Chemical Structure
2D Structure
2D structure of TL033 (Tfa)
CAS: 2746343-70-2
CID: 178201530
Formula: C79H108F3N13O25S2
MW: 1760.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1760.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count35
Rotatable Bond Count56
Exact Mass1759.69728282
Monoisotopic Mass1759.69728282
Topological Polar Surface Area503 Ų
Heavy Atom Count122
Formal Charge0
Complexity3480
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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