ID: ALA96575

Max Phase: Preclinical

Molecular Formula: C24H40NNaO4S

Molecular Weight: 439.66

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): Sodium 4-Octadecanoylamino-Benzenesulfonate
Synonyms from Alternative Forms(1):

    Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+]

    Standard InChI:  InChI=1S/C24H41NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)25-22-18-20-23(21-19-22)30(27,28)29;/h18-21H,2-17H2,1H3,(H,25,26)(H,27,28,29);/q;+1/p-1

    Standard InChI Key:  INKGPRBOSNUBJY-UHFFFAOYSA-M

    Associated Targets(non-human)

    Scavenger receptor type A 57 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: 439.66Molecular Weight (Monoisotopic): 439.2756AlogP: 7.13#Rotatable Bonds: 18
    Polar Surface Area: 83.47Molecular Species: ACIDHBA: 3HBD: 2
    #RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
    CX Acidic pKa: -2.16CX Basic pKa: CX LogP: 5.79CX LogD: 5.38
    Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.19Np Likeness Score: -0.57

    References

    1. Yoshiizumi K, Nakajima F, Dobashi R, Nishimura N, Ikeda S..  (2004)  2,4-Bis(octadecanoylamino)benzenesulfonic acid sodium salt as a novel scavenger receptor inhibitor with low molecular weight.,  14  (11): [PMID:15125934] [10.1016/j.bmcl.2004.03.082]

    Source