For research use only. Not for therapeutic Use.
PSMA-Val-Cit-PAB-MMAE is a novel small-molecule PSMA-targeted conjugate based on the monomethyl auristatin E for the chemotherapy of prostate cancer.
| Catalog Number | I045230 |
| CAS Number | 2748039-79-2 |
| Synonyms | (2S)-2-[[(1S)-5-[6-[[4-[[(2S)-1-[[(2S)-1-[3-[4-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-1-yl]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]hexanoyl-[(3-chlorophenyl)methyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid |
| Molecular Formula | C114H165ClN20O26 |
| Purity | ≥95% |
| InChI | InChI=1S/C114H165ClN20O26/c1-15-72(8)100(90(159-13)65-95(141)135-61-30-41-89(135)102(160-14)73(9)103(145)120-74(10)101(144)79-35-21-17-22-36-79)131(11)109(151)98(70(4)5)128-108(150)99(71(6)7)132(12)114(158)161-68-77-44-48-81(49-45-77)121-105(147)84(40-29-57-119-112(116)156)123-107(149)97(69(2)3)127-92(138)42-28-38-82-67-134(130-129-82)60-31-58-118-104(146)87(64-76-46-50-83(136)51-47-76)124-106(148)88(63-75-32-19-16-20-33-75)122-93(139)54-53-91(137)117-56-25-18-23-43-94(140)133(66-78-34-27-37-80(115)62-78)59-26-24-39-85(110(152)153)125-113(157)126-86(111(154)155)52-55-96(142)143/h16-17,19-22,27,32-37,44-51,62,67,69-74,84-90,97-102,136,144H,15,18,23-26,28-31,38-43,52-61,63-66,68H2,1-14H3,(H,117,137)(H,118,146)(H,120,145)(H,121,147)(H,122,139)(H,123,149)(H,124,148)(H,127,138)(H,128,150)(H,142,143)(H,152,153)(H,154,155)(H3,116,119,156)(H2,125,126,157)/t72-,73+,74+,84-,85-,86-,87-,88-,89-,90+,97-,98-,99-,100-,101+,102+/m0/s1 |
| InChIKey | HQGAXUPTPWZFGA-OESYFJANSA-N |
| SMILES | CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCC4=CN(N=N4)CCCNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)CC7=CC(=CC=C7)Cl |
| Reference | [1]. Machulkin AE, et al. Synthesis, Characterization, and Preclinical Evaluation of a Small-Molecule Prostate-Specific Membrane Antigen-Targeted Monomethyl Auristatin E Conjugate. J Med Chem. 2021 Nov 19. |
