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TPP-1

CAT: 0931-T76197-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T76197-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2426685-25-6
Target
PD-1/PD-L1
Related Pathways
Cell Cycle/Checkpoint, Apoptosis, Immunology/Inflammation
Bioactivity
TPP-1, a potent inhibitor of the PD-1/PD-L1 interaction, exhibits high affinity for PD-L1, with a dissociation constant (K D) of 95 nM. It effectively inhibits human tumor growth in vivo by reactivating T-cell function [1].
Smiles
C([C@@H](C(N[C@H](C(N[C@H](C(=O)N1[C@H](C(NCC(N[C@H](C(N[C@H](C(NCC(NCC(N[C@H](C(N[C@@H](CCCCN)C(O)=O)=O)CO)=O)=O)=O)CO)=O)CCCNC(=N)N)=O)=O)CCC1)CC(O)=O)=O)CCCNC(=N)N)=O)NC([C@@H](NC([C@H](CC=2C=3C(NC2)=CC=CC3)NC([C@@H](NC([C@H](CC4=CN=CN4)NC([C@H](CC5=CC=C(O)C=C5)NC([C@@H](NC([C@@H](NC([C@H](CC6=CC=C(O)C=C6)NC([C@@H](NC(CNC([C@H](CO)N)=O)=O)CCC(N)=O)=O)=O)C)=O)CO)=O)=O)=O)CS)=O)=O)CS)=O)C=7C=8C(NC7)=CC=CC8
Molecular Formula
C107H150N34O32S2
Molecular Weight
2488.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CAS Number2426685-25-6
PubChem CID155545868
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
Molecular FormulaC107H150N34O32S2
Molecular Weight2488.7
XLogP-14.5
Topological Polar Surface Area1080
Hydrogen Bond Donor Count42
Hydrogen Bond Acceptor Count39
Rotatable Bond Count77
Heavy Atom Count175
Formal Charge0
Complexity5510
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N7CCC[C@H]7C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CO)N
InChI
InChI=1S/C107H150N34O32S2/c1-53(125-94(161)70(33-54-19-23-59(146)24-20-54)131-93(160)68(27-28-82(110)148)127-85(151)44-121-89(156)63(109)46-142)88(155)137-78(49-145)100(167)132-71(34-55-21-25-60(147)26-22-55)95(162)135-74(37-58-41-115-52-124-58)98(165)140-80(51-175)102(169)134-73(36-57-40-119-65-14-5-3-12-62(57)65)97(164)139-79(50-174)101(168)133-72(35-56-39-118-64-13-4-2-11-61(56)64)96(163)129-67(17-9-31-117-107(113)114)92(159)136-75(38-87(153)154)104(171)141-32-10-18-81(141)103(170)123-45-86(152)126-66(16-8-30-116-106(111)112)91(158)138-76(47-143)90(157)122-42-83(149)120-43-84(150)128-77(48-144)99(166)130-69(105(172)173)15-6-7-29-108/h2-5,11-14,19-26,39-41,52-53,63,66-81,118-119,142-147,174-175H,6-10,15-18,27-38,42-51,108-109H2,1H3,(H2,110,148)(H,115,124)(H,120,149)(H,121,156)(H,122,157)(H,123,170)(H,125,161)(H,126,152)(H,127,151)(H,128,150)(H,129,163)(H,130,166)(H,131,160)(H,132,167)(H,133,168)(H,134,169)(H,135,162)(H,136,159)(H,137,155)(H,138,158)(H,139,164)(H,140,165)(H,153,154)(H,172,173)(H4,111,112,116)(H4,113,114,117)/t53-,63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1
InChIKey
PZRZKAPXEZHQNM-LKDNPKTDSA-N
Chemical Structure
2D Structure
2D structure of (2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CAS: 2426685-25-6
CID: 155545868
Formula: C107H150N34O32S2
MW: 2488.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2488.7
XLogP3-14.5
Hydrogen Bond Donor Count42
Hydrogen Bond Acceptor Count39
Rotatable Bond Count77
Exact Mass2488.0630359
Monoisotopic Mass2487.0596811
Topological Polar Surface Area1080 Ų
Heavy Atom Count175
Formal Charge0
Complexity5510
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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