(2S,5S,8S,11S,14S,17S,20S)-14-((1H-indol-3-yl)methyl)-20-amino-1-((S)-2-((17S,20S)-12,23-diamino-17-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-3,10,19,23-tetraoxo-4,9,11,13,18-pentaazatricos-11-en-20-ylcarbamoyl)pyrrolidin-1-yl)-17-(4-hydroxybenzyl)-11-(hydroxymethyl)-8-isobutyl-2,5-dimethyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazatricosan-23-oic acid ditrifluoroacetate

ID: ALA3786376

Chembl Id: CHEMBL3786376

PubChem CID: 127030365

Max Phase: Preclinical

Molecular Formula: C77H107F6N19O22

Molecular Weight: 1536.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C73H105N19O18.2C2HF3O2/c1-6-59(96)78-30-12-13-31-80-73(110)91-72(77)79-32-14-20-50(64(102)86-52(61(76)99)35-43-16-8-7-9-17-43)84-65(103)51(27-28-58(75)95)85-70(108)57-21-15-33-92(57)71(109)42(5)83-62(100)41(4)82-66(104)53(34-40(2)3)88-69(107)56(39-93)90-68(106)55(37-45-38-81-49-19-11-10-18-47(45)49)89-67(105)54(36-44-22-24-46(94)25-23-44)87-63(101)48(74)26-29-60(97)98;2*3-2(4,5)1(6)7/h7-11,16-19,22-25,38,40-42,48,50-57,81,93-94H,6,12-15,20-21,26-37,39,74H2,1-5H3,(H2,75,95)(H2,76,99)(H,78,96)(H,82,104)(H,83,100)(H,84,103)(H,85,108)(H,86,102)(H,87,101)(H,88,107)(H,89,105)(H,90,106)(H,97,98)(H4,77,79,80,91,110);2*(H,6,7)/t41-,42-,48-,50-,51-,52-,53-,54-,55-,56-,57-;;/m0../s1

Standard InChI Key:  XNUKDCGUQDKTQA-MPZHAKQISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1536.76

Molecular Weight (Monoisotopic): 1535.7885

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References

1. Keller M, Kuhn KK, Einsiedel J, Hübner H, Biselli S, Mollereau C, Wifling D, Svobodová J, Bernhardt G, Cabrele C, Vanderheyden PM, Gmeiner P, Buschauer A..  (2016)  Mimicking of Arginine by Functionalized N(ω)-Carbamoylated Arginine As a New Broadly Applicable Approach to Labeled Bioactive Peptides: High Affinity Angiotensin, Neuropeptide Y, Neuropeptide FF, and Neurotensin Receptor Ligands As Examples.,  59  (5): [PMID:26824643] [10.1021/acs.jmedchem.5b01495]

Source

Source(1):

• Scientific Literature