(2S,5S,8S,14S,17S,20S,23S,26S,29S)-1-amino-5-(3-amino-3-oxopropyl)-2,8,20-tribenzyl-29-((2S,5S,8S,11S)-8,11-bis(4-aminobutyl)-5-(3-guanidinopropyl)-2-(4-hydroxybenzyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-23-(2-carboxyethyl)-26-(3-guanidinopropyl)-14,17-diisobutyl-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,9,12,15,18,21,24,27-nonaazahentriacontan-31-oic acid

ID: ALA4464315

Chembl Id: CHEMBL4464315

PubChem CID: 155530634

Max Phase: Preclinical

Molecular Formula: C90H134N24O21

Molecular Weight: 1888.21

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@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C90H134N24O21/c1-51(2)43-66(77(124)101-50-73(118)103-68(46-55-23-11-7-12-24-55)85(132)108-63(35-37-72(93)117)82(129)109-65(76(94)123)45-54-21-9-6-10-22-54)110-84(131)67(44-52(3)4)111-86(133)69(47-56-25-13-8-14-26-56)113-83(130)64(36-38-74(119)120)107-80(127)61(29-19-41-99-89(95)96)106-88(135)71(49-75(121)122)114-87(134)70(48-57-31-33-58(116)34-32-57)112-81(128)62(30-20-42-100-90(97)98)105-79(126)60(28-16-18-40-92)104-78(125)59(102-53(5)115)27-15-17-39-91/h6-14,21-26,31-34,51-52,59-71,116H,15-20,27-30,35-50,91-92H2,1-5H3,(H2,93,117)(H2,94,123)(H,101,124)(H,102,115)(H,103,118)(H,104,125)(H,105,126)(H,106,135)(H,107,127)(H,108,132)(H,109,129)(H,110,131)(H,111,133)(H,112,128)(H,113,130)(H,114,134)(H,119,120)(H,121,122)(H4,95,96,99)(H4,97,98,100)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1

Standard InChI Key:  BCANLOWELFOMRO-ZIUWDTJJSA-N

Alternative Forms

1. Parent:

   

   ALA4464315

   ---

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: 1888.21

Molecular Weight (Monoisotopic): 1887.0155

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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