(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-amino-5-oxo-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

ID: ALA4068123

Chembl Id: CHEMBL4068123

PubChem CID: 137633432

Max Phase: Preclinical

Molecular Formula: C50H85N13O18

Molecular Weight: 1156.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C50H85N13O18/c1-22(2)14-30(57-38(67)20-53-44(75)29(56-28(11)65)12-13-37(51)66)47(78)60-33(17-25(7)8)49(80)61-34(18-39(68)69)46(77)55-26(9)42(73)58-32(16-24(5)6)48(79)62-35(19-40(70)71)50(81)59-31(15-23(3)4)45(76)54-27(10)43(74)63-36(21-64)41(52)72/h22-27,29-36,64H,12-21H2,1-11H3,(H2,51,66)(H2,52,72)(H,53,75)(H,54,76)(H,55,77)(H,56,65)(H,57,67)(H,58,73)(H,59,81)(H,60,78)(H,61,80)(H,62,79)(H,63,74)(H,68,69)(H,70,71)/t26-,27-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  SCMXHZFEGSVPBJ-IBVVNKDZSA-N

Alternative Forms

1. Parent:

   

   ALA4068123

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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: 1156.30

Molecular Weight (Monoisotopic): 1155.6136

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References

1. Krüger DM, Glas A, Bier D, Pospiech N, Wallraven K, Dietrich L, Ottmann C, Koch O, Hennig S, Grossmann TN..  (2017)  Structure-Based Design of Non-natural Macrocyclic Peptides That Inhibit Protein-Protein Interactions.,  60  (21): [PMID:29028171] [10.1021/acs.jmedchem.7b01221]

Source

Source(1):

• Scientific Literature