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-tert-Butyl Terephthalate

ID: ALA5183123

Chembl Id: CHEMBL5183123

PubChem CID: 168281686

Max Phase: Preclinical

Molecular Formula: C71H84N6O10

Molecular Weight: 1181.49

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)c1ccc(C(=O)OCCCCCCCCCCCCNC(=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/C71H84N6O10/c1-71(2,3)87-70(85)52-35-33-51(34-36-52)69(84)86-38-22-11-9-7-5-4-6-8-10-21-37-72-63(78)56-42-76(43-57(56)64(79)73-60-39-53(60)46-23-15-12-16-24-46)67(82)49-29-31-50(32-30-49)68(83)77-44-58(65(80)74-61-40-54(61)47-25-17-13-18-26-47)59(45-77)66(81)75-62-41-55(62)48-27-19-14-20-28-48/h12-20,23-36,53-62H,4-11,21-22,37-45H2,1-3H3,(H,72,78)(H,73,79)(H,74,80)(H,75,81)/t53-,54-,55-,56-,57-,58-,59-,60+,61+,62+/m1/s1

Standard InChI Key:  RAMQMFWRACZIIV-PWYWENMFSA-N

Alternative Forms

1. Parent:

   

   ALA5183123

   ---

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: 1181.49

Molecular Weight (Monoisotopic): 1180.6249

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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