2-(Dimethyl-lambda*4*-sulfanyl)-ethanol

ID: ALA104586

Chembl Id: CHEMBL104586

Max Phase: Preclinical

Molecular Formula: C4H11OS+

Molecular Weight: 107.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[S+](C)CCO

Standard InChI:  InChI=1S/C4H11OS/c1-6(2)4-3-5/h5H,3-4H2,1-2H3/q+1

Standard InChI Key:  DPYMRUOGINZSQM-UHFFFAOYSA-N

Alternative Forms

  1. Alternative Forms:

    ALA104586

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  2. Parent:

    ALA104586

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Associated Targets(non-human)

Slc6a8 Creatine transporter (104 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: 107.20Molecular Weight (Monoisotopic): 107.0525AlogP: -0.14#Rotatable Bonds: 2
Polar Surface Area: 20.23Molecular Species: NEUTRALHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: -1.03CX LogD: -1.03
Aromatic Rings: Heavy Atoms: 6QED Weighted: 0.49Np Likeness Score: 1.79

References

1. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD..  (2004)  Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter.,  14  (12): [PMID:15149650] [10.1016/j.bmcl.2004.04.020]

Source