(S)-3-((S)-2-((2S,5S,8S,21S)-21-(2-((S)-2-acetamido-5-amino-5-oxopentanamido)acetamido)-5-(carboxymethyl)-2-isobutyl-8,21-dimethyl-3,6,22-trioxo-1,4,7-triazacyclodocosane-8-carboxamido)-4-methylpentanamido)-4-((S)-1-((S)-1-((S)-1-amino-3-hydroxy-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-4-oxobutanoic acid

ID: ALA4069746

Chembl Id: CHEMBL4069746

PubChem CID: 137638149

Max Phase: Preclinical

Molecular Formula: C59H101N13O18

Molecular Weight: 1280.53

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

Standard InChI:  InChI=1S/C59H101N13O18/c1-32(2)25-38(51(84)63-35(7)49(82)68-43(31-73)48(61)81)65-54(87)41(28-46(77)78)66-52(85)39(26-33(3)4)70-57(90)59(10)24-20-18-16-14-12-11-13-15-17-19-23-58(9,71-45(76)30-62-50(83)37(64-36(8)74)21-22-44(60)75)56(89)69-40(27-34(5)6)53(86)67-42(29-47(79)80)55(88)72-59/h32-35,37-43,73H,11-31H2,1-10H3,(H2,60,75)(H2,61,81)(H,62,83)(H,63,84)(H,64,74)(H,65,87)(H,66,85)(H,67,86)(H,68,82)(H,69,89)(H,70,90)(H,71,76)(H,72,88)(H,77,78)(H,79,80)/t35-,37-,38-,39-,40-,41-,42-,43-,58-,59-/m0/s1

Standard InChI Key:  KKOWTLPVBSLPIT-FEHPWCPCSA-N

Alternative Forms

1. Parent:

   

   ALA4069746

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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: 1280.53

Molecular Weight (Monoisotopic): 1279.7388

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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