(3S,7S,25S,28S)-33-(4-(4-(((2R,3S)-1-(((2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-12-(benzoyloxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-9-yl)oxy)-3-((tert-butoxycarbonyl)amino)-1-oxo-3-phenylpropan-2-yl)oxy)-4-oxobutyl)-1H-1,2,3-triazol-1-yl)-25-benzyl-12-(3-chlorobenzyl)-28-(4-hydroxybenzyl)-5,13,20,23,26,29-hexaoxo-4,6,12,19,24,27,30-heptaazatritriacontane-1,3,7-tricarboxylic acid

ID: ALA5184292

Chembl Id: CHEMBL5184292

PubChem CID: 168280182

Max Phase: Preclinical

Molecular Formula: C99H124ClN11O28

Molecular Weight: 1951.58

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCCc4cn(CCCNC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5cccc(Cl)c5)nn4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

Standard InChI:  InChI=1S/C99H124ClN11O28/c1-58-72(54-99(133)86(137-91(129)64-31-17-11-18-32-64)84-97(8,85(122)82(121)80(58)96(99,6)7)73(114)53-74-98(84,57-134-74)138-59(2)112)135-92(130)83(81(63-29-15-10-16-30-63)107-94(132)139-95(3,4)5)136-79(120)37-24-34-66-56-111(109-108-66)49-25-47-102-87(123)70(52-61-38-40-67(113)41-39-61)104-88(124)71(51-60-26-13-9-14-27-60)103-76(116)44-43-75(115)101-46-21-12-19-36-77(117)110(55-62-28-23-33-65(100)50-62)48-22-20-35-68(89(125)126)105-93(131)106-69(90(127)128)42-45-78(118)119/h9-11,13-18,23,26-33,38-41,50,56,68-74,81-84,86,113-114,121,133H,12,19-22,24-25,34-37,42-49,51-55,57H2,1-8H3,(H,101,115)(H,102,123)(H,103,116)(H,104,124)(H,107,132)(H,118,119)(H,125,126)(H,127,128)(H2,105,106,131)/t68-,69-,70-,71-,72-,73-,74+,81-,82+,83+,84-,86-,97+,98-,99+/m0/s1

Standard InChI Key:  FEINPINWPCXTEY-MKNDYFMFSA-N

Alternative Forms

1. Parent:

   

   ALA5184292

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1951.58

Molecular Weight (Monoisotopic): 1949.8306

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References

1. Machulkin AE, Uspenskaya AA, Zyk NY, Nimenko EA, Ber AP, Petrov SA, Shafikov RR, Skvortsov DA, Smirnova GB, Borisova YA, Pokrovsky VS, Kolmogorov VS, Vaneev AN, Ivanenkov YA, Khudyakov AD, Kovalev SV, Erofeev AS, Gorelkin PV, Beloglazkina EK, Zyk NV, Khazanova ES, Majouga AG..  (2022)  PSMA-targeted small-molecule docetaxel conjugate: Synthesis and preclinical evaluation.,  227  [PMID:34717125] [10.1016/j.ejmech.2021.113936]

Source

Source(1):

• Scientific Literature