Account PD1-PDL1 Inhibitor 3
- Catalog No. :
- ACQLNQ133
- CAS No. :
- 1629654-95-0
- Molecular Formula :
- C89H126N24O18S
- Molecular Weight :
- 1852.20
IUPAC Name:(3S,6S,12S,15S,18S,21S,24S,27S,30R,39S,42S,47aS)-3-((1H-imidazol-5-yl)methyl)-12,18-bis((1H-indol-3-yl)methyl)-N,42-bis(2-amino-2-oxoethyl)-36-benzyl-21,24-dibutyl-27-(3-guanidinopropyl)-15-(hydroxymethyl)-6-isobutyl-8,20,23,38,39-pentamethyl-1,4,7,10,13,16,19,22,25,28,34,37,40,43-tetradecaoxotetratetracontahydro-1H,33H-pyrrolo[2,1-g1][1]thia[4,7,10,13,16,19,22,25,28,31,34,37,40,43]tetradecaazacyclopentatetracontine-30-carboxamide
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Product Information
| Product Name | PD1-PDL1 Inhibitor 3 |
|---|---|
| IUPAC Name | (3S,6S,12S,15S,18S,21S,24S,27S,30R,39S,42S,47aS)-3-((1H-imidazol-5-yl)methyl)-12,18-bis((1H-indol-3-yl)methyl)-N,42-bis(2-amino-2-oxoethyl)-36-benzyl-21,24-dibutyl-27-(3-guanidinopropyl)-15-(hydroxymethyl)-6-isobutyl-8,20,23,38,39-pentamethyl-1,4,7,10,13,16,19,22,25,28,34,37,40,43-tetradecaoxotetratetracontahydro-1H,33H-pyrrolo[2,1-g1][1]thia[4,7,10,13,16,19,22,25,28,31,34,37,40,43]tetradecaazacyclopentatetracontine-30-carboxamide |
| Molecular Formula | C89H126N24O18S |
| Molecular Weight | 1852.20 |
| SMILES | CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)NC(CC2=CC=CC=C2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N1C |
| InChI Key | XAUDCIZFSQEZFS-YZZQCSFYSA-N |
| Synonym | PD-1/PD-L1 Inhibitor 3;Glycinamide, N-(2-mercaptoacetyl)-L-phenylalanyl-N-methyl-L-alanyl-L-asparaginyl-L-prolyl-L-histidyl-L-leucyl-N-methylglycyl-L-tryptophyl-L-seryl-L-tryptophyl-N-methyl-L-norleucyl-N-methyl-L-norleucyl-L-arginyl-L-cysteinyl-, cyclic (1→14)-thioether;PD-1/PD-L1 Inhibitor 3 USP/EP/BP;PD-1/PD-L1-IN 3;PD-1/PD-L1 Inhibitor 3 TFA |
| CAS No. | 1629654-95-0 |
Safety Data
- Pictogram
- Signal Word
- Warning
- Hazard Statement(s)
- H302-H315-H319-H335
- Precautionary Statement(s)
- P261-P305+P351+P338
Synthetic Route by SureRoute
2. ACQLNQ133 Molecular Building Block Synthetic Route
(S)-2-acetamido-N1-((S)-1-(((4R,7S,10S,13S,19S,22S,25R)-4-(((S)-6-amino-1-(((2S,3R)-1-(((S)-1-((S)-2-(((S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-1-oxohexan-2-yl)carbamoyl)-7-(3-amino-3-oxopropyl)-10,22-bis(4-aminobutyl)-13,19-bis(3-guanidinopropyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-25-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)succinamide
2-((3S,9R,12S,15S,18S,21S,24R,27S,30S,33S,36S,39S,42R,47R,50S,58aS,61R,68R)-33-((1H-imidazol-5-yl)methyl)-21-((1H-indol-3-yl)methyl)-50-(2-amino-2-oxoethyl)-3,18-bis(4-aminobutyl)-68-carbamoyl-27,39-bis(3-guanidinopropyl)-12,15-bis(hydroxymethyl)-36-methyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,48,51,54,60,66-nonadecaoxo-61-(2-((S)-5-oxopyrrolidine-2-carboxamido)acetamido)tetrapentacontahydro-1H,46H-47,24-(epiminopropanodithiomethano)-9,42-(methanodithioethanoiminomethano)pyrrolo[2,1-t1][1,2]dithia[5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53]heptadecaazacyclohexapentacontin-30-yl)acetic acid
L-serylglycyl-L-glutaminyl-L-tyrosyl-L-alanyl-L-seryl-L-tyrosyl-L-histidyl-L-cysteinyl-L-tryptophyl-L-cysteinyl-L-tryptophyl-L-arginyl-L-aspartyl-L-prolylglycyl-L-arginyl-L-serylglycylglycyl-L-seryl-L-lysine