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)carbamoyl)benzoic acid

ID: ALA5186180

Chembl Id: CHEMBL5186180

PubChem CID: 168280263

Max Phase: Preclinical

Molecular Formula: C69H79N7O11

Molecular Weight: 1182.43

Names and Identifiers

Canonical SMILES:  O=C(CNC(=O)c1ccc(C(=O)O)cc1)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/C69H79N7O11/c77-61(39-71-62(78)47-26-32-50(33-27-47)69(85)86)87-35-19-8-6-4-2-1-3-5-7-18-34-70-63(79)54-40-75(41-55(54)64(80)72-58-36-51(58)44-20-12-9-13-21-44)67(83)48-28-30-49(31-29-48)68(84)76-42-56(65(81)73-59-37-52(59)45-22-14-10-15-23-45)57(43-76)66(82)74-60-38-53(60)46-24-16-11-17-25-46/h9-17,20-33,51-60H,1-8,18-19,34-43H2,(H,70,79)(H,71,78)(H,72,80)(H,73,81)(H,74,82)(H,85,86)/t51-,52-,53-,54-,55-,56-,57-,58+,59+,60+/m1/s1

Standard InChI Key:  ROEMMYGTMWEFSC-LMQVKLHQSA-N

Alternative Forms

1. Parent:

   

   ALA5186180

   ---

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: 1182.43

Molecular Weight (Monoisotopic): 1181.5838

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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