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NOTA-WL12

CAT: 0804-HY-P3440ASize: 1 EachDry Ice: NoHazardous: No
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Description
NOTA-WL12 is a conjugate of WL12 (peptide targeting PD-L1) and NOTA (HY-134418) (chelate). NOTA-WL12 shows high binding affinity to the PD-L1 (KD = 3.012 nM). NOTA-WL12 can be labeled with radioactive isotopes for tumor imaging[1].
CAS Number
2767203-39-2
UNSPSC
12352209
Target
Drug Derivative; PD-1/PD-L1
Related Pathways
Immunology/Inflammation; Others
Field of Research
Cancer
Smiles
CN1C2=CC=CC=C2C(C[C@H]3C(N([C@H](C(N([C@H](C(N[C@H](C(N[C@@H](CSCC(N[C@H](C(N([C@H](C(N[C@H](C(N4[C@](CCC4)([H])C(N[C@H](C(N[C@H](C(N5[C@](C[C@H](C5)O)([H])C(N[C@H](C(N[C@H](C(N3)=O)CO)=O)CC6=CNC7=CC=CC=C67)=O)=O)CC(C)C)=O)CC8=CN=CN8)=O)=O)CC(N)=O)=O)C)C)=O)CC9=CC=C(C=C9)O)=O)C(NCC(N)=O)=O)=O)CCCNC(NC%10=CC=C(CC(N%11CC(O)=O)CN(CCN(CC%11)CC(O)=O)CC(O)=O)C=C%10)=S)=O)CCCC)C)=O)CCCC)C)=O)=C1
Molecular Formula
C111H154N26O26S2
Molecular Weight
2332.70
References & Citations
[1]Jiang J, et al. Noninvasive evaluation of PD-L1 expression using Copper 64 labeled peptide WL12 by micro-PET imaging in Chinese hamster ovary cell tumor model. Bioorg Med Chem Lett. 2021 May 15;40:127901.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Nota-WL12
CAS Number2767203-39-2
PubChem CID178421421
IUPAC Name2-[5-[[4-[3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-39-[(1-methylindol-3-yl)methyl]-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propylcarbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
Molecular FormulaC111H154N26O26S2
Molecular Weight2332.7
XLogP-4.4
Topological Polar Surface Area792
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count32
Rotatable Bond Count35
Heavy Atom Count165
Formal Charge0
Complexity5170
SMILES
CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CN(C5=CC=CC=C54)C)CO)CC6=CNC7=CC=CC=C76)O)CC(C)C)CC8=CN=CN8)CC(=O)N)C)C)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CCCNC(=S)NC1=CC=C(C=C1)CC1CN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C111H154N26O26S2/c1-10-12-24-87-103(156)121-77(23-18-36-115-111(164)119-69-32-28-65(29-33-69)43-71-54-134(57-95(146)147)39-38-133(56-94(144)145)40-41-135(71)58-96(148)149)99(152)128-85(98(151)117-52-92(113)142)60-165-61-93(143)120-81(44-66-30-34-72(139)35-31-66)106(159)130(7)64(5)97(150)124-83(49-91(112)141)108(161)136-37-19-27-88(136)104(157)123-79(47-70-51-114-62-118-70)101(154)125-80(42-63(3)4)109(162)137-55-73(140)48-90(137)105(158)122-78(45-67-50-116-76-22-16-14-20-74(67)76)100(153)127-84(59-138)102(155)126-82(46-68-53-129(6)86-26-17-15-21-75(68)86)107(160)132(9)89(25-13-11-2)110(163)131(87)8/h14-17,20-22,26,28-35,50-51,53,62-64,71,73,77-85,87-90,116,138-140H,10-13,18-19,23-25,27,36-49,52,54-61H2,1-9H3,(H2,112,141)(H2,113,142)(H,114,118)(H,117,151)(H,120,143)(H,121,156)(H,122,158)(H,123,157)(H,124,150)(H,125,154)(H,126,155)(H,127,153)(H,128,152)(H,144,145)(H,146,147)(H,148,149)(H2,115,119,164)/t64-,71?,73+,77-,78-,79-,80-,81-,82-,83-,84-,85-,87-,88-,89-,90-/m0/s1
InChIKey
VOARTUUCYYQFLI-XYLPUYTLSA-N
Chemical Structure
2D Structure
2D structure of Nota-WL12
CAS: 2767203-39-2
CID: 178421421
Formula: C111H154N26O26S2
MW: 2332.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2332.7
XLogP3-4.4
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count32
Rotatable Bond Count35
Exact Mass2332.1002563
Monoisotopic Mass2331.0969015
Topological Polar Surface Area792 Ų
Heavy Atom Count165
Formal Charge0
Complexity5170
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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