tert-Butyl 4-((2-(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)oxy)ethyl)carbamoyl)benzoate

ID: ALA5206667

Chembl Id: CHEMBL5206667

PubChem CID: 168294274

Max Phase: Preclinical

Molecular Formula: C73H89N7O10

Molecular Weight: 1224.55

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)c1ccc(C(=O)NCCOCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1

Standard InChI:  InChI=1S/C73H89N7O10/c1-73(2,3)90-72(88)54-35-29-51(30-36-54)65(81)75-38-40-89-39-22-11-9-7-5-4-6-8-10-21-37-74-66(82)58-44-79(45-59(58)67(83)76-62-41-55(62)48-23-15-12-16-24-48)70(86)52-31-33-53(34-32-52)71(87)80-46-60(68(84)77-63-42-56(63)49-25-17-13-18-26-49)61(47-80)69(85)78-64-43-57(64)50-27-19-14-20-28-50/h12-20,23-36,55-64H,4-11,21-22,37-47H2,1-3H3,(H,74,82)(H,75,81)(H,76,83)(H,77,84)(H,78,85)/t55-,56-,57-,58-,59-,60-,61-,62+,63+,64+/m1/s1

Standard InChI Key:  LHIDSOATPXDEQK-WTVRQNNWSA-N

Alternative Forms

1. Parent:

   

   ALA5206667

   ---

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: 1224.55

Molecular Weight (Monoisotopic): 1223.6671

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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