(E)-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)-2-oxoethyl)amino)-4-oxobut-2-enoate

ID: ALA5182011

Chembl Id: CHEMBL5182011

PubChem CID: 168277976

Max Phase: Preclinical

Molecular Formula: C69H85N7O11

Molecular Weight: 1188.48

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)/C=C/C(=O)NCC(=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/C69H85N7O11/c1-69(2,3)87-61(78)34-33-60(77)71-40-62(79)86-36-22-11-9-7-5-4-6-8-10-21-35-70-63(80)53-41-75(42-54(53)64(81)72-57-37-50(57)45-23-15-12-16-24-45)67(84)48-29-31-49(32-30-48)68(85)76-43-55(65(82)73-58-38-51(58)46-25-17-13-18-26-46)56(44-76)66(83)74-59-39-52(59)47-27-19-14-20-28-47/h12-20,23-34,50-59H,4-11,21-22,35-44H2,1-3H3,(H,70,80)(H,71,77)(H,72,81)(H,73,82)(H,74,83)/b34-33+/t50-,51-,52-,53-,54-,55-,56-,57+,58+,59+/m1/s1

Standard InChI Key:  OARRRJMBVLTHME-OMZBKJOOSA-N

Alternative Forms

1. Parent:

   

   ALA5182011

   ---

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: 1188.48

Molecular Weight (Monoisotopic): 1187.6307

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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