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)carbamoyl)benzoate

ID: ALA5179624

Chembl Id: CHEMBL5179624

PubChem CID: 168273278

Max Phase: Preclinical

Molecular Formula: C73H87N7O11

Molecular Weight: 1238.54

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)c1ccc(C(=O)NCC(=O)OCCCCCCCCCCCCNC(=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/C73H87N7O11/c1-73(2,3)91-72(89)53-35-29-50(30-36-53)65(82)75-42-64(81)90-38-22-11-9-7-5-4-6-8-10-21-37-74-66(83)57-43-79(44-58(57)67(84)76-61-39-54(61)47-23-15-12-16-24-47)70(87)51-31-33-52(34-32-51)71(88)80-45-59(68(85)77-62-40-55(62)48-25-17-13-18-26-48)60(46-80)69(86)78-63-41-56(63)49-27-19-14-20-28-49/h12-20,23-36,54-63H,4-11,21-22,37-46H2,1-3H3,(H,74,83)(H,75,82)(H,76,84)(H,77,85)(H,78,86)/t54-,55-,56-,57-,58-,59-,60-,61+,62+,63+/m1/s1

Standard InChI Key:  WNFJJYYSPSOHNI-WWXZFJFBSA-N

Alternative Forms

1. Parent:

   

   ALA5179624

   ---

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: 1238.54

Molecular Weight (Monoisotopic): 1237.6464

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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