12-((3S,4S)-1-(4-((3S,4S)-3,4-Bis(((1S,2R)-2-phenylcyclopropyl)carbamoyl)pyrrolidine-1-carbonyl)benzoyl)-4-((1S,2R)-2-phenylcyclopropyl)carbamoyl)pyrrolidine-3-carboxamido)-dodecyl-4-(tert-Butoxy)benzoate

ID: ALA5193229

Chembl Id: CHEMBL5193229

PubChem CID: 168289497

Max Phase: Preclinical

Molecular Formula: C66H76N6O9

Molecular Weight: 1097.37

Names and Identifiers

Canonical SMILES:  O=C(OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1)c1ccc(O)cc1

Standard InChI:  InChI=1S/C66H76N6O9/c73-49-32-30-48(31-33-49)66(80)81-35-19-8-6-4-2-1-3-5-7-18-34-67-60(74)53-39-71(40-54(53)61(75)68-57-36-50(57)43-20-12-9-13-21-43)64(78)46-26-28-47(29-27-46)65(79)72-41-55(62(76)69-58-37-51(58)44-22-14-10-15-23-44)56(42-72)63(77)70-59-38-52(59)45-24-16-11-17-25-45/h9-17,20-33,50-59,73H,1-8,18-19,34-42H2,(H,67,74)(H,68,75)(H,69,76)(H,70,77)/t50-,51-,52-,53-,54-,55-,56-,57+,58+,59+/m1/s1

Standard InChI Key:  LLYSUARRIAKEKQ-KQQPGTQMSA-N

Alternative Forms

1. Parent:

   

   ALA5193229

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1097.37

Molecular Weight (Monoisotopic): 1096.5674

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References

1. Yang MH, Russell JL, Mifune Y, Wang Y, Shi H, Moresco EMY, Siegwart DJ, Beutler B, Boger DL..  (2022)  Next-Generation Diprovocims with Potent Human and Murine TLR1/TLR2 Agonist Activity That Activate the Innate and Adaptive Immune Response.,  65  (13.0): [PMID:35767437] [10.1021/acs.jmedchem.2c00419]

Source

Source(1):

• Scientific Literature