(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-2-(3-amino-3-oxo-propyl)-N-[(1S)-1-carbamoyl-3-methyl-butyl]-5,8-diisobutyl-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide

ID: ALA4447089

Chembl Id: CHEMBL4447089

PubChem CID: 155519198

Max Phase: Preclinical

Molecular Formula: C75H130N22O16

Molecular Weight: 1596.00

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](CO)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](CC(C)C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C75H130N22O16/c1-43(2)38-54(60(79)102)95-71(113)75(9)33-17-13-11-10-12-16-32-74(8,70(112)94-53(30-31-59(78)101)64(106)90-55(39-44(3)4)65(107)91-56(40-45(5)6)69(111)97-75)96-68(110)52(25-21-37-85-73(82)83)89-67(109)58(42-98)93-66(108)57(41-47-26-28-48(100)29-27-47)92-63(105)51(24-20-36-84-72(80)81)88-62(104)50(23-15-19-35-77)87-61(103)49(86-46(7)99)22-14-18-34-76/h10-11,26-29,43-45,49-58,98,100H,12-25,30-42,76-77H2,1-9H3,(H2,78,101)(H2,79,102)(H,86,99)(H,87,103)(H,88,104)(H,89,109)(H,90,106)(H,91,107)(H,92,105)(H,93,108)(H,94,112)(H,95,113)(H,96,110)(H,97,111)(H4,80,81,84)(H4,82,83,85)/b11-10-/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,74-,75-/m0/s1

Standard InChI Key:  REWHONSUJOGBSP-WVTNLIGWSA-N

Alternative Forms

1. Parent:

   

   ALA4447089

   ---

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: 1596.00

Molecular Weight (Monoisotopic): 1595.0035

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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