(3S,7S,25S,28S)-33-azido-25-benzyl-28-(4-hydroxybenzyl)-12-(2-nitrobenzyl)-5,13,20,23,26,29-hexaoxo-4,6,12,19,24,27,30-heptaazatritriacontane-1,3,7-tricarboxylic acid

ID: ALA5194802

Chembl Id: CHEMBL5194802

PubChem CID: 168287110

Max Phase: Preclinical

Molecular Formula: C50H65N11O15

Molecular Weight: 1060.13

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C50H65N11O15/c51-59-54-28-11-27-53-46(68)39(31-34-18-20-36(62)21-19-34)56-47(69)40(30-33-12-3-1-4-13-33)55-43(64)24-23-42(63)52-26-9-2-5-17-44(65)60(32-35-14-6-7-16-41(35)61(75)76)29-10-8-15-37(48(70)71)57-50(74)58-38(49(72)73)22-25-45(66)67/h1,3-4,6-7,12-14,16,18-21,37-40,62H,2,5,8-11,15,17,22-32H2,(H,52,63)(H,53,68)(H,55,64)(H,56,69)(H,66,67)(H,70,71)(H,72,73)(H2,57,58,74)/t37-,38-,39-,40-/m0/s1

Standard InChI Key:  XJNDPORHXKXPJY-YKKXUYLKSA-N

Alternative Forms

1. Parent:

   

   ALA5194802

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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: 1060.13

Molecular Weight (Monoisotopic): 1059.4662

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References

1. Zyk NY, Ber AP, Nimenko EA, Shafikov RR, Evteev SA, Petrov SA, Uspenskaya AA, Dashkova NS, Ivanenkov YA, Skvortsov DA, Beloglazkina EK, Majouga AG, Machulkin AE..  (2022)  Synthesis and initial in vitro evaluation of PSMA-targeting ligands with a modified aromatic moiety at the lysine ε-nitrogen atom.,  71  [PMID:35661685] [10.1016/j.bmcl.2022.128840]

Source

Source(1):

• Scientific Literature