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TGFβR-IN-1

CAT: 0931-T74163-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74163-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2857845-36-2
Target
TGF-beta/Smad, Others
Related Pathways
Others, Stem Cells
Bioactivity
TGFβR-IN-1 is a long-acting, tumor-activated proagent for a TGFβR inhibitor.
Smiles
CC(C)C[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(COC(=O)NCOCCn2cnc(c2-c2ccc3ncc(C#N)n3n2)-c2ccc(F)c(Cl)c2)cc1
Molecular Formula
C84H121ClFN17O23
Molecular Weight
1791.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tgf|AR-IN-1
CAS Number2857845-36-2
PubChem CID162366974
IUPAC Name18-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[4-[2-[4-(3-chloro-4-fluorophenyl)-5-(3-cyanoimidazo[1,2-b]pyridazin-6-yl)imidazol-1-yl]ethoxymethylcarbamoyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
Molecular FormulaC84H121ClFN17O23
Molecular Weight1791.4
XLogP2.4
Topological Polar Surface Area576
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count29
Rotatable Bond Count69
Heavy Atom Count126
Formal Charge0
Complexity3330
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NC1=CC=C(C=C1)COC(=O)NCOCCN2C=NC(=C2C3=NN4C(=NC=C4C#N)C=C3)C5=CC(=C(C=C5)F)Cl)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C84H121ClFN17O23/c1-56(2)45-67(99-75(110)53-124-44-42-122-39-36-90-74(109)52-123-43-41-121-38-35-89-70(105)32-29-65(82(116)117)98-72(107)33-30-66(83(118)119)97-71(106)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-76(111)112)81(115)100-68(50-104)79(113)92-49-73(108)96-64(19-17-18-34-87)80(114)95-59-25-22-57(23-26-59)51-126-84(120)94-55-125-40-37-102-54-93-77(58-24-27-62(86)61(85)46-58)78(102)63-28-31-69-91-48-60(47-88)103(69)101-63/h22-28,31,46,48,54,56,64-68,104H,3-21,29-30,32-45,49-53,55,87H2,1-2H3,(H,89,105)(H,90,109)(H,92,113)(H,94,120)(H,95,114)(H,96,108)(H,97,106)(H,98,107)(H,99,110)(H,100,115)(H,111,112)(H,116,117)(H,118,119)/t64-,65-,66-,67-,68-/m0/s1
InChIKey
RRGOOOPOTXFKKZ-UNVBUFFDSA-N
Chemical Structure
2D Structure
2D structure of Tgf|AR-IN-1
CAS: 2857845-36-2
CID: 162366974
Formula: C84H121ClFN17O23
MW: 1791.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1791.4
XLogP32.4
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count29
Rotatable Bond Count69
Exact Mass1789.8493790
Monoisotopic Mass1789.8493790
Topological Polar Surface Area576 Ų
Heavy Atom Count126
Formal Charge0
Complexity3330
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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