tert-butyl 3-(N-(3-((2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)propyl)-3-(N-(3-((2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)propyl)-3-(3-((2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)propylamino)propanamido)propanamido)propanoate

ID: ALA4789827

PubChem CID: 162669970

Max Phase: Preclinical

Molecular Formula: C46H82N6O22

Molecular Weight: 1071.18

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)N[C@H]1[C@@H](OCCCNCCC(=O)N(CCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)CCC(=O)N(CCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)CCC(=O)OC(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O

Standard InChI: InChI=1S/C46H82N6O22/c1-25(56)48-34-40(65)37(62)28(22-53)71-43(34)68-19-7-13-47-14-10-31(59)51(15-8-20-69-44-35(49-26(2)57)41(66)38(63)29(23-54)72-44)17-11-32(60)52(18-12-33(61)74-46(4,5)6)16-9-21-70-45-36(50-27(3)58)42(67)39(64)30(24-55)73-45/h28-30,34-45,47,53-55,62-67H,7-24H2,1-6H3,(H,48,56)(H,49,57)(H,50,58)/t28-,29-,30-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+/m1/s1

Standard InChI Key: HJYJNMVVSVFZLC-OVILCJQQSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1071.18	Molecular Weight (Monoisotopic): 1070.5482	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. Szekely T,Roy O,Dériaud E,Job A,Lo-Man R,Leclerc C,Taillefumier C. (2018) Design, Synthesis, and Immunological Evaluation of a Multicomponent Construct Based on a Glycotripeptoid Core Comprising B and T Cell Epitopes and a Toll-like Receptor 7 Agonist That Elicits Potent Immune Responses., 61 (21.0): [PMID:30351939] [10.1021/acs.jmedchem.8b00960]

Names and Identifiers

Alternative Forms

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source