(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-acetamidoacetyl)amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S)-1-[[(3S,6S,9S,12S,21S)-21-[[(1R)-2-[[(1S)-1-[[(1S)-3-amino-1-carbamoyl-3-oxo-propyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-9-benzyl-3,6,12,21-tetramethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]carbamoyl]-4-guanidino-butyl]amino]-4-oxo-butanoic acid

ID: ALA4550774

Chembl Id: CHEMBL4550774

PubChem CID: 155555125

Max Phase: Preclinical

Molecular Formula: C87H139N27O22S

Molecular Weight: 1947.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)O)C(=O)N[C@H](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](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C87H139N27O22S/c1-11-45(3)65(112-79(133)66(46(4)12-2)111-72(126)55(28-23-37-97-84(92)93)104-80(134)67(49(7)115)110-63(119)43-99-50(8)116)78(132)107-58(40-52-30-32-53(117)33-31-52)74(128)106-60(42-64(120)121)75(129)103-56(29-24-38-98-85(94)95)77(131)114-87(10)35-21-16-14-13-15-20-34-86(9,113-70(124)48(6)100-69(123)47(5)101-73(127)59(108-81(87)135)39-51-25-18-17-19-26-51)82(136)109-61(44-137)76(130)102-54(27-22-36-96-83(90)91)71(125)105-57(68(89)122)41-62(88)118/h13-14,17-19,25-26,30-33,45-49,54-61,65-67,115,117,137H,11-12,15-16,20-24,27-29,34-44H2,1-10H3,(H2,88,118)(H2,89,122)(H,99,116)(H,100,123)(H,101,127)(H,102,130)(H,103,129)(H,104,134)(H,105,125)(H,106,128)(H,107,132)(H,108,135)(H,109,136)(H,110,119)(H,111,126)(H,112,133)(H,113,124)(H,114,131)(H,120,121)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)/b14-13-/t45-,46-,47-,48-,49+,54-,55-,56-,57-,58-,59-,60-,61-,65-,66-,67-,86-,87-/m0/s1

Standard InChI Key:  QKBJFIXPMIIULT-ANUUCGHESA-N

Alternative Forms

1. Parent:

   

   ALA4550774

   ---

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: 1947.30

Molecular Weight (Monoisotopic): 1946.0309

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

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