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(2-(3-chloro-4-fluorophenylimino)oxazolidine-4,4-diyl)dimethanol ID: ALA2270665
Chembl Id: CHEMBL2270665
PubChem CID: 11832610
Max Phase: Preclinical
Molecular Formula: C11H12ClFN2O3
Molecular Weight: 274.68
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: OCC1(CO)CO/C(=N\c2ccc(F)c(Cl)c2)N1
Standard InChI: InChI=1S/C11H12ClFN2O3/c12-8-3-7(1-2-9(8)13)14-10-15-11(4-16,5-17)6-18-10/h1-3,16-17H,4-6H2,(H,14,15)
Standard InChI Key: BLHMXDGTKKMIPU-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 274.68Molecular Weight (Monoisotopic): 274.0520AlogP: 0.81#Rotatable Bonds: 3Polar Surface Area: 74.08Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.95CX LogP: 1.13CX LogD: 1.12Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.76Np Likeness Score: -0.91
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 ]