3,3-dimethyl-1-((3S,7S,26S,29R,34R,37R)-1,3,7,26-tetracarboxy-29,34-bis(4-hydroxy-3-iodobenzyl)-5,13,20,28,31,33,36,43-octaoxo-37-(2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)-4,6,12,21,27,30,32,35,42-nonaazaoctatetracontan-48-yl)-2-(5-(1,3,3-trimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dienyl)-3H-indolium-5-sulfonate

ID: ALA5269352

Chembl Id: CHEMBL5269352

Max Phase: Preclinical

Molecular Formula: C99H136I2N16O31S2

Molecular Weight: 2364.20

Names and Identifiers

Canonical SMILES:  CN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCC[C@@H](NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N[C@H](Cc3ccc(O)c(I)c3)C(=O)NC(=O)N[C@H](Cc3ccc(O)c(I)c3)C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21

Standard InChI:  InChI=1S/C99H136I2N16O31S2/c1-98(2)66-56-64(149(143,144)145)32-35-76(66)112(5)80(98)25-10-8-11-26-81-99(3,4)67-57-65(150(146,147)148)33-36-77(67)117(81)43-21-9-14-29-84(122)102-40-18-15-22-70(105-85(123)58-113-44-46-114(59-87(126)127)48-50-116(61-89(130)131)51-49-115(47-45-113)60-88(128)129)90(132)107-74(54-62-30-37-78(118)68(100)52-62)92(134)111-97(142)110-75(55-63-31-38-79(119)69(101)53-63)91(133)106-71(93(135)136)23-16-19-41-103-82(120)27-12-6-7-13-28-83(121)104-42-20-17-24-72(94(137)138)108-96(141)109-73(95(139)140)34-39-86(124)125/h8,10-11,25-26,30-33,35-38,52-53,56-57,70-75H,6-7,9,12-24,27-29,34,39-51,54-55,58-61H2,1-5H3,(H20-,102,103,104,105,106,107,108,109,110,111,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148)/t70-,71+,72+,73+,74-,75-/m1/s1

Standard InChI Key:  VOOCOWDRSWGBNZ-UCQUTVIOSA-N

Alternative Forms

1. Parent:

   

   ALA5269352

   ---

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: 2364.20

Molecular Weight (Monoisotopic): 2362.7088

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Np Likeness Score: ┄

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