Sodium salt Hexadecanoic acid 2-hexadecanoyloxy-1-[hydroxy-(2,3,4,5,6-pentahydroxy-cyclohexyl)-phosphinoyloxymethyl]-ethyl ester

ID: ALA347806

Chembl Id: CHEMBL347806

PubChem CID: 23696549

Max Phase: Preclinical

Molecular Formula: C41H78NaO13P

Molecular Weight: 811.04

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.[Na+]

Standard InChI:  InChI=1S/C41H79O13P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50);/q;+1/p-1

Standard InChI Key:  FXXQQSRJERWSJQ-UHFFFAOYSA-M

Associated Targets(Human)

PI4K2A Tbio Phosphatidylinositol 4-kinase, PI4K (160 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 811.04Molecular Weight (Monoisotopic): 810.5258AlogP: 7.72#Rotatable Bonds: 36
Polar Surface Area: 209.51Molecular Species: ACIDHBA: 12HBD: 6
#RO5 Violations: 4HBA (Lipinski): 13HBD (Lipinski): 6#RO5 Violations (Lipinski): 4
CX Acidic pKa: 1.83CX Basic pKa: CX LogP: 8.99CX LogD: 6.62
Aromatic Rings: 0Heavy Atoms: 55QED Weighted: 0.02Np Likeness Score: 0.73

References

1. Young RC, Downes CP, Eggleston DS, Jones M, Macphee CH, Rana KK, Ward JG..  (1990)  Total synthesis of the four stereoisomers of dihexadecanoyl phosphatidylinositol and the substrate stereospecificity of human erythrocyte membrane phosphatidylinositol 4-kinase.,  33  (2): [PMID:2153823] [10.1021/jm00164a027]
2. Young RC, Downes CP, Eggleston DS, Jones M, Macphee CH, Rana KK, Ward JG..  (1990)  Total synthesis of the four stereoisomers of dihexadecanoyl phosphatidylinositol and the substrate stereospecificity of human erythrocyte membrane phosphatidylinositol 4-kinase.,  33  (2): [PMID:2153823] [10.1021/jm00164a027]
3. Young RC, Downes CP, Eggleston DS, Jones M, Macphee CH, Rana KK, Ward JG..  (1990)  Total synthesis of the four stereoisomers of dihexadecanoyl phosphatidylinositol and the substrate stereospecificity of human erythrocyte membrane phosphatidylinositol 4-kinase.,  33  (2): [PMID:2153823] [10.1021/jm00164a027]
4. Young RC, Downes CP, Eggleston DS, Jones M, Macphee CH, Rana KK, Ward JG..  (1990)  Total synthesis of the four stereoisomers of dihexadecanoyl phosphatidylinositol and the substrate stereospecificity of human erythrocyte membrane phosphatidylinositol 4-kinase.,  33  (2): [PMID:2153823] [10.1021/jm00164a027]

Source