(R)-((2R,3R,4R,5S,6R)-3-((R)-3-(decanoyloxy)tetradecanamido)-2-(((2R,3S,4R,5R,6R)-3,6-dihydroxy-5-((R)-3-hydroxytetradecanamido)-4-((R)-3-hydroxytetradecanoyloxy)tetrahydro-2H-pyran-2-yl)methoxy)-6-(hydroxymethyl)-5-(phosphonooxy)tetrahydro-2H-pyran-4-yl)3-(decanoyloxy)tetradecanoate

ID: ALA4765113

PubChem CID: 162660836

Max Phase: Preclinical

Molecular Formula: C88H165N2O22P

Molecular Weight: 1634.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)O[C@H]1O

Standard InChI:  InChI=1S/C88H165N2O22P/c1-7-13-19-25-31-35-41-45-51-57-69(92)63-75(94)89-81-85(110-79(98)64-70(93)58-52-46-42-36-32-26-20-14-8-2)83(100)74(108-87(81)101)68-105-88-82(90-76(95)65-71(59-53-47-43-37-33-27-21-15-9-3)106-77(96)61-55-49-39-29-23-17-11-5)86(84(73(67-91)109-88)112-113(102,103)104)111-80(99)66-72(60-54-48-44-38-34-28-22-16-10-4)107-78(97)62-56-50-40-30-24-18-12-6/h69-74,81-88,91-93,100-101H,7-68H2,1-6H3,(H,89,94)(H,90,95)(H2,102,103,104)/t69-,70-,71-,72-,73-,74-,81-,82-,83-,84-,85-,86-,87-,88-/m1/s1

Standard InChI Key:  YTNVBOBJUBOUOB-JBCGXEBKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4765113

   ---

Molecule Features

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: 1634.25

Molecular Weight (Monoisotopic): 1633.1592

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. Reintjens NRM,Tondini E,de Jong AR,Meeuwenoord NJ,Chiodo F,Peterse E,Overkleeft HS,Filippov DV,van der Marel GA,Ossendorp F,Codée JDC.  (2020)  Self-Adjuvanting Cancer Vaccines from Conjugation-Ready Lipid A Analogues and Synthetic Long Peptides.,  63  (20.0): [PMID:32960056] [10.1021/acs.jmedchem.0c00851]

Source

Source(1):

• Scientific Literature