2-((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)-2-oxoethyl)amino)-2-oxoacetic Acid

ID: ALA5193367

Chembl Id: CHEMBL5193367

PubChem CID: 168287023

Max Phase: Preclinical

Molecular Formula: C63H75N7O11

Molecular Weight: 1106.33

Names and Identifiers

Canonical SMILES:  O=C(CNC(=O)C(=O)O)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

Standard InChI:  InChI=1S/C63H75N7O11/c71-55(35-65-60(76)63(79)80)81-31-19-8-6-4-2-1-3-5-7-18-30-64-56(72)48-36-69(37-49(48)57(73)66-52-32-45(52)40-20-12-9-13-21-40)61(77)43-26-28-44(29-27-43)62(78)70-38-50(58(74)67-53-33-46(53)41-22-14-10-15-23-41)51(39-70)59(75)68-54-34-47(54)42-24-16-11-17-25-42/h9-17,20-29,45-54H,1-8,18-19,30-39H2,(H,64,72)(H,65,76)(H,66,73)(H,67,74)(H,68,75)(H,79,80)/t45-,46-,47-,48-,49-,50-,51-,52+,53+,54+/m1/s1

Standard InChI Key:  FXVCWWQLIFDHPI-WVUFRTKPSA-N

Alternative Forms

1. Parent:

   

   ALA5193367

   ---

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: 1106.33

Molecular Weight (Monoisotopic): 1105.5525

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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