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N-[(R)-3-(Decanoyloxy)tetradecanoyl]-O-[4-O-phosphoryl-2-N-[(R)-3-(decanoyloxy)tetradecanoyl]-3-O-[(R)-3-(decanoyloxy)tetradecanoyl]-6-N-(13-acetamido-3-oxo-5,8,11-trioxa-2-azatridecyl)-beta-D-glucopyranosyl]-L-serine ID: ALA4765200
PubChem CID: 162661725
Max Phase: Preclinical
Molecular Formula: C91H169N4O23P
Molecular Weight: 1718.33
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)O[C@H](CNC(=O)COCCOCCOCCNC(C)=O)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
Standard InChI: InChI=1S/C91H169N4O23P/c1-8-14-20-26-32-35-41-44-50-56-75(113-83(100)59-53-47-38-29-23-17-11-4)68-80(97)94-78(90(104)105)72-112-91-87(95-81(98)69-76(57-51-45-42-36-33-27-21-15-9-2)114-84(101)60-54-48-39-30-24-18-12-5)89(88(118-119(106,107)108)79(116-91)71-93-82(99)73-111-67-66-110-65-64-109-63-62-92-74(7)96)117-86(103)70-77(58-52-46-43-37-34-28-22-16-10-3)115-85(102)61-55-49-40-31-25-19-13-6/h75-79,87-89,91H,8-73H2,1-7H3,(H,92,96)(H,93,99)(H,94,97)(H,95,98)(H,104,105)(H2,106,107,108)/t75-,76-,77-,78+,79-,87-,88-,89-,91-/m1/s1
Standard InChI Key: JUZRIXZNEVJWFY-VLNUYCJTSA-N
Molfile:
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M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 1718.33Molecular Weight (Monoisotopic): 1717.1915AlogP: ┄#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 ]
