4-(((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)carbonyl)benzoic Acid

ID: ALA5191273

Chembl Id: CHEMBL5191273

PubChem CID: 168288249

Max Phase: Preclinical

Molecular Formula: C67H76N6O10

Molecular Weight: 1125.38

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(C(=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/C67H76N6O10/c74-60(68-34-18-7-5-3-1-2-4-6-8-19-35-83-67(82)49-32-30-48(31-33-49)66(80)81)53-39-72(40-54(53)61(75)69-57-36-50(57)43-20-12-9-13-21-43)64(78)46-26-28-47(29-27-46)65(79)73-41-55(62(76)70-58-37-51(58)44-22-14-10-15-23-44)56(42-73)63(77)71-59-38-52(59)45-24-16-11-17-25-45/h9-17,20-33,50-59H,1-8,18-19,34-42H2,(H,68,74)(H,69,75)(H,70,76)(H,71,77)(H,80,81)/t50-,51-,52-,53-,54-,55-,56-,57+,58+,59+/m1/s1

Standard InChI Key:  CSQGOLOINYAVNO-KQQPGTQMSA-N

Alternative Forms

1. Parent:

   

   ALA5191273

   ---

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: 1125.38

Molecular Weight (Monoisotopic): 1124.5623

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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