(2-(4-fluorophenylimino)oxazolidine-4,4-diyl)dimethanol

ID: ALA2270661

Chembl Id: CHEMBL2270661

PubChem CID: 11031988

Max Phase: Preclinical

Molecular Formula: C11H13FN2O3

Molecular Weight: 240.23

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  OCC1(CO)CO/C(=N\c2ccc(F)cc2)N1

Standard InChI:  InChI=1S/C11H13FN2O3/c12-8-1-3-9(4-2-8)13-10-14-11(5-15,6-16)7-17-10/h1-4,15-16H,5-7H2,(H,13,14)

Standard InChI Key:  YJEOIMQDJHYPNT-UHFFFAOYSA-N

Associated Targets(non-human)

Drosophila melanogaster (359 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TREH Uncharacterized protein (99 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: 240.23Molecular Weight (Monoisotopic): 240.0910AlogP: 0.16#Rotatable Bonds: 3
Polar Surface Area: 74.08Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.47CX LogP: 0.53CX LogD: 0.48
Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.70Np Likeness Score: -0.44

References

1. Qian X, Liu Z, Li Z, Li Z, Song G..  (2001)  Synthesis and quantitative structure-activity relationships of fluorine-containing 4,4-dihydroxylmethyl-2-aryliminooxazo(thiazo)lidines as trehalase inhibitors.,  49  (11): [PMID:11714317] [10.1021/jf010632k]

Source