(4S,7S,10S,13S,16S)-16-((S)-1-((3S,6S,9S,12S,21S)-21-((S)-1-((S)-5-amino-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-1,5-dioxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-ylcarbamoyl)-9-benzyl-3,6-diisobutyl-12,21-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohenicos-16-en-12-ylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)-4,7-bis(4-aminobutyl)-10-(3-guanidinopropyl)-13-(4-hydroxybenzyl)-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentaazaoctadecan-18-oic acid

ID: ALA4558213

Chembl Id: CHEMBL4558213

PubChem CID: 155557498

Max Phase: Preclinical

Molecular Formula: C97H146N24O19

Molecular Weight: 1952.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C97H146N24O19/c1-58(2)51-72-85(132)115-73(52-59(3)4)91(138)121-97(7,93(140)118-75(54-62-31-17-13-18-32-62)87(134)112-70(43-44-78(100)124)84(131)113-71(80(101)127)53-61-29-15-12-16-30-61)46-24-11-9-8-10-23-45-96(6,92(139)119-76(88(135)114-72)55-63-33-19-14-20-34-63)120-90(137)69(38-28-50-107-95(104)105)111-89(136)77(57-79(125)126)117-86(133)74(56-64-39-41-65(123)42-40-64)116-83(130)68(37-27-49-106-94(102)103)110-82(129)67(36-22-26-48-99)109-81(128)66(108-60(5)122)35-21-25-47-98/h8-9,12-20,29-34,39-42,58-59,66-77,123H,10-11,21-28,35-38,43-57,98-99H2,1-7H3,(H2,100,124)(H2,101,127)(H,108,122)(H,109,128)(H,110,129)(H,111,136)(H,112,134)(H,113,131)(H,114,135)(H,115,132)(H,116,130)(H,117,133)(H,118,140)(H,119,139)(H,120,137)(H,121,138)(H,125,126)(H4,102,103,106)(H4,104,105,107)/b9-8-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,96-,97-/m0/s1

Standard InChI Key:  HEFXYGBSRCFHEU-VGMKALBYSA-N

Alternative Forms

1. Parent:

   

   ALA4558213

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1952.38

Molecular Weight (Monoisotopic): 1951.1196

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References

1. Gallagher EE, Song JM, Menon A, Mishra LD, Chmiel AF, Garner AL..  (2019)  Consideration of Binding Kinetics in the Design of Stapled Peptide Mimics of the Disordered Proteins Eukaryotic Translation Initiation Factor 4E-Binding Protein 1 and Eukaryotic Translation Initiation Factor 4G.,  62  (10): [PMID:31033289] [10.1021/acs.jmedchem.9b00068]

Source

Source(1):

• Scientific Literature