ID: ALA2270090

Max Phase: Preclinical

Molecular Formula: C13H24N2OS4

Molecular Weight: 352.62

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCN(CC)C(=S)SCC(=O)CSC(=S)N(CC)CC

Standard InChI:  InChI=1S/C13H24N2OS4/c1-5-14(6-2)12(17)19-9-11(16)10-20-13(18)15(7-3)8-4/h5-10H2,1-4H3

Standard InChI Key:  WXQZEMCYTUBBNH-UHFFFAOYSA-N

Associated Targets(non-human)

Fusarium oxysporum f. sp. lini 20 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: 352.62Molecular Weight (Monoisotopic): 352.0771AlogP: 3.28#Rotatable Bonds: 8
Polar Surface Area: 23.55Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.68CX LogD: 3.68
Aromatic Rings: 0Heavy Atoms: 20QED Weighted: 0.62Np Likeness Score: -0.71

References

1. Rafin C, Veignie E, Sancholle M, Postel D, Len C, Villa P, Ronco G..  (2000)  Synthesis and antifungal activity of novel bisdithiocarbamate derivatives of carbohydrates against Fusarium oxysporum f. sp. lini.,  48  (11): [PMID:11087473] [10.1021/jf0003698]

Source