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2-deoxy-6-O-{2-deoxy-3-O-[(R)-3-hydroxy-tetradecanoyl]-2-[(R)-3-(27-hydroxy-octacosanoyloxy)-hexadecanoylamino]-beta-D-lucopyranosyl}-2-[(R)-3-hydroxy-hexadecanoylamino]-3-O-[(R)-3-hydroxy-hexadecanoyl]-D-glucono-1,5-lactone ID: ALA437387
Cas Number: 945530-71-2
PubChem CID: 44435587
Max Phase: Preclinical
Molecular Formula: C104H196N2O19
Molecular Weight: 1778.71
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1C(=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC(C)O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC
Standard InChI: InChI=1S/C104H196N2O19/c1-6-10-14-18-22-26-43-50-56-62-68-74-86(109)79-92(112)105-97-101(124-95(115)80-87(110)75-69-63-57-51-44-27-23-19-15-11-7-2)100(118)91(122-103(97)119)84-120-104-98(102(99(117)90(83-107)123-104)125-96(116)81-88(111)76-70-64-58-52-45-28-24-20-16-12-8-3)106-93(113)82-89(77-71-65-59-53-46-29-25-21-17-13-9-4)121-94(114)78-72-66-60-54-48-42-40-38-36-34-32-30-31-33-35-37-39-41-47-49-55-61-67-73-85(5)108/h85-91,97-102,104,107-111,117-118H,6-84H2,1-5H3,(H,105,112)(H,106,113)/t85?,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,104-/m1/s1
Standard InChI Key: NOHYKBXAJQEJPO-BFBLACHBSA-N
Molfile:
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 1778.71Molecular Weight (Monoisotopic): 1777.4432AlogP: ┄#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. Zhang Y, Wolfert MA, Boons GJ.. (2007) The influence of the long chain fatty acid on the antagonistic activities of Rhizobium sin-1 lipid A., 15 (14): [PMID:17513113 ] [10.1016/j.bmc.2007.05.012 ]
