ID: ALA570164

Max Phase: Preclinical

Molecular Formula: C24H52NO4P

Molecular Weight: 449.66

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): Decyl 2-(Decyldimethylammonio)Ethyl Phosphate
Synonyms from Alternative Forms(1):

    Canonical SMILES:  CCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCCCCCCCC

    Standard InChI:  InChI=1S/C24H52NO4P/c1-5-7-9-11-13-15-17-19-21-25(3,4)22-24-29-30(26,27)28-23-20-18-16-14-12-10-8-6-2/h5-24H2,1-4H3

    Standard InChI Key:  KRXVLBSWJJJWDK-UHFFFAOYSA-N

    Associated Targets(Human)

    HFL1 586 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    HeLa 62764 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    Acanthamoeba lugdunensis 59 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Candida albicans 78123 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

    Properties

    Molecular Weight: 449.66Molecular Weight (Monoisotopic): 449.3634AlogP: 6.85#Rotatable Bonds: 23
    Polar Surface Area: 58.59Molecular Species: ACIDHBA: 4HBD: 0
    #RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
    CX Acidic pKa: 1.88CX Basic pKa: CX LogP: 3.57CX LogD: 5.60
    Aromatic Rings: 0Heavy Atoms: 30QED Weighted: 0.10Np Likeness Score: 0.31

    References

    1. Lukác M, Mrva M, Fischer-Fodor E, Lacko I, Bukovský M, Miklásová N, Ondriska F, Devínsky F..  (2009)  Synthesis and biological activity of dialkylphosphocholines.,  19  (22): [PMID:19818608] [10.1016/j.bmcl.2009.09.079]

    Source