2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,21S)-21-[[2-[[(2S)-2-acetamido-5-amino-5-oxo-pentanoyl]amino]acetyl]amino]-2-(1-adamantyl)-5-(carboxymethyl)-8,21-dimethyl-3,6,22-trioxo-1,4,7-triazacyclodocosane-8-carbonyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-amino-3-oxo-propyl]propanedioic acid

ID: ALA4096939

Chembl Id: CHEMBL4096939

PubChem CID: 137659189

Max Phase: Preclinical

Molecular Formula: C68H109N13O21

Molecular Weight: 1444.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@]1(C)CCCCCCCCCCCC[C@@](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](CC(C(=O)O)C(=O)O)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC1=O

Standard InChI:  InChI=1S/C68H109N13O21/c1-35(2)23-45(57(92)72-37(5)55(90)74-44(54(70)89)28-42(62(97)98)63(99)100)75-59(94)47(29-51(85)86)76-58(93)46(24-36(3)4)78-64(101)67(8)22-18-16-14-12-10-9-11-13-15-17-21-66(7,80-50(84)34-71-56(91)43(73-38(6)82)19-20-49(69)83)65(102)79-53(61(96)77-48(30-52(87)88)60(95)81-67)68-31-39-25-40(32-68)27-41(26-39)33-68/h35-37,39-48,53H,9-34H2,1-8H3,(H2,69,83)(H2,70,89)(H,71,91)(H,72,92)(H,73,82)(H,74,90)(H,75,94)(H,76,93)(H,77,96)(H,78,101)(H,79,102)(H,80,84)(H,81,95)(H,85,86)(H,87,88)(H,97,98)(H,99,100)/t37-,39?,40?,41?,43-,44-,45-,46-,47-,48-,53+,66-,67-,68?/m0/s1

Standard InChI Key:  MRZXQMDKRBKBNK-BXOHVBLJSA-N

Alternative Forms

1. Parent:

   

   ALA4096939

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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: 1444.69

Molecular Weight (Monoisotopic): 1443.7861

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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