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)benzoic Acid

ID: ALA5193332

Chembl Id: CHEMBL5193332

PubChem CID: 168286177

Max Phase: Preclinical

Molecular Formula: C69H81N7O10

Molecular Weight: 1168.45

Names and Identifiers

Canonical SMILES:  O=C(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/C69H81N7O10/c77-62(48-26-32-51(33-27-48)69(84)85)71-35-37-86-36-19-8-6-4-2-1-3-5-7-18-34-70-63(78)55-41-75(42-56(55)64(79)72-59-38-52(59)45-20-12-9-13-21-45)67(82)49-28-30-50(31-29-49)68(83)76-43-57(65(80)73-60-39-53(60)46-22-14-10-15-23-46)58(44-76)66(81)74-61-40-54(61)47-24-16-11-17-25-47/h9-17,20-33,52-61H,1-8,18-19,34-44H2,(H,70,78)(H,71,77)(H,72,79)(H,73,80)(H,74,81)(H,84,85)/t52-,53-,54-,55-,56-,57-,58-,59+,60+,61+/m1/s1

Standard InChI Key:  SCEAQUNHOFOUSE-HWWYHQDPSA-N

Alternative Forms

1. Parent:

   

   ALA5193332

   ---

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: 1168.45

Molecular Weight (Monoisotopic): 1167.6045

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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