tert-Butyl 2-((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)-2-oxoacetate

ID: ALA5182713

Chembl Id: CHEMBL5182713

PubChem CID: 168278426

Max Phase: Preclinical

Molecular Formula: C67H83N7O11

Molecular Weight: 1162.44

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)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/C67H83N7O11/c1-67(2,3)85-66(83)63(80)69-38-58(75)84-34-22-11-9-7-5-4-6-8-10-21-33-68-59(76)51-39-73(40-52(51)60(77)70-55-35-48(55)43-23-15-12-16-24-43)64(81)46-29-31-47(32-30-46)65(82)74-41-53(61(78)71-56-36-49(56)44-25-17-13-18-26-44)54(42-74)62(79)72-57-37-50(57)45-27-19-14-20-28-45/h12-20,23-32,48-57H,4-11,21-22,33-42H2,1-3H3,(H,68,76)(H,69,80)(H,70,77)(H,71,78)(H,72,79)/t48-,49-,50-,51-,52-,53-,54-,55+,56+,57+/m1/s1

Standard InChI Key:  MSRDJAWAKVTHNS-YKAPJTMCSA-N

Alternative Forms

1. Parent:

   

   ALA5182713

   ---

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: 1162.44

Molecular Weight (Monoisotopic): 1161.6151

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