(E)-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-enoic Acid

ID: ALA5205005

Chembl Id: CHEMBL5205005

PubChem CID: 168296438

Max Phase: Preclinical

Molecular Formula: C65H77N7O11

Molecular Weight: 1132.37

Names and Identifiers

Canonical SMILES:  O=C(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/C65H77N7O11/c73-57(30-31-58(74)75)67-37-59(76)83-33-19-8-6-4-2-1-3-5-7-18-32-66-60(77)50-38-71(39-51(50)61(78)68-54-34-47(54)42-20-12-9-13-21-42)64(81)45-26-28-46(29-27-45)65(82)72-40-52(62(79)69-55-35-48(55)43-22-14-10-15-23-43)53(41-72)63(80)70-56-36-49(56)44-24-16-11-17-25-44/h9-17,20-31,47-56H,1-8,18-19,32-41H2,(H,66,77)(H,67,73)(H,68,78)(H,69,79)(H,70,80)(H,74,75)/b31-30+/t47-,48-,49-,50-,51-,52-,53-,54+,55+,56+/m1/s1

Standard InChI Key:  RCASBBHKRQOJHO-KZUBDXPFSA-N

Alternative Forms

1. Parent:

   

   ALA5205005

   ---

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: 1132.37

Molecular Weight (Monoisotopic): 1131.5681

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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