1-((3S,7S,25S,28S)-28-((3-(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)propyl)carbamoyl)-25-benzyl-1,3,7-tricarboxy-12-(3-chlorobenzyl)-5,13,20,23,26,34-hexaoxo-4,6,12,19,24,27,33-heptaazanonatriacontan-39-yl)-3,3-dimethyl-2-(5-(1,3,3-trimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-3H-indol-1-ium-5-sulfonate

ID: ALA5273028

Chembl Id: CHEMBL5273028

Max Phase: Preclinical

Molecular Formula: C128H163ClN14O34S2

Molecular Weight: 2541.36

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](CCCCNC(=O)CCCCC[N+]5=C(/C=C/C=C/C=C6/N(C)c7ccc(S(=O)(=O)O)cc7C6(C)C)C(C)(C)c6cc(S(=O)(=O)[O-])ccc65)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/C128H163ClN14O34S2/c1-78-96(74-128(165)113(175-118(161)83-44-24-16-25-45-83)111-126(12,112(154)109(153)107(78)125(128,10)11)99(145)73-100-127(111,77-172-100)176-79(2)144)173-119(162)110(108(82-42-22-15-23-43-82)137-121(164)177-122(3,4)5)174-106(152)54-37-47-85-76-142(139-138-85)67-38-65-132-114(155)90(48-30-33-64-130-101(146)52-28-19-34-68-143-95-59-56-87(179(169,170)171)72-89(95)124(8,9)98(143)51-27-17-26-50-97-123(6,7)88-71-86(178(166,167)168)55-58-94(88)140(97)13)134-115(156)93(70-80-39-20-14-21-40-80)133-103(148)61-60-102(147)131-63-32-18-29-53-104(149)141(75-81-41-36-46-84(129)69-81)66-35-31-49-91(116(157)158)135-120(163)136-92(117(159)160)57-62-105(150)151/h14-17,20-27,36,39-46,50-51,55-56,58-59,69,71-72,76,90-93,96,99-100,108-111,113,145,153,165H,18-19,28-35,37-38,47-49,52-54,57,60-68,70,73-75,77H2,1-13H3,(H12-,130,131,132,133,134,135,136,137,146,147,148,150,151,155,156,157,158,159,160,163,164,166,167,168,169,170,171)/t90-,91-,92-,93-,96-,99-,100+,108-,109+,110+,111-,113-,126+,127-,128+/m0/s1

Standard InChI Key:  WLQQSRDETOIQNV-HETJRZRMSA-N

Alternative Forms

1. Parent:

   

   ALA5273028

   ---

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: 2541.36

Molecular Weight (Monoisotopic): 2539.0586

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References

1. Petrov SA, Zyk NY, Machulkin AE, Beloglazkina EK, Majouga AG..  (2021)  PSMA-targeted low-molecular double conjugates for diagnostics and therapy.,  225  [PMID:34464875] [10.1016/j.ejmech.2021.113752]

Source

Source(1):

• Scientific Literature