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(3S)-3-Amino-1-(4-fluorophenoxy)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride ID: ALA3219298
Chembl Id: CHEMBL3219298
PubChem CID: 90666291
Max Phase: Preclinical
Molecular Formula: C13H15ClFN3O2
Molecular Weight: 263.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccc(F)cc1
Standard InChI: InChI=1S/C13H14FN3O2.ClH/c14-9-1-3-11(4-2-9)19-7-13(18)12(15)5-10-6-16-8-17-10;/h1-4,6,8,12H,5,7,15H2,(H,16,17);1H/t12-;/m0./s1
Standard InChI Key: CQZHJGGBDBMVTK-YDALLXLXSA-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: 263.27Molecular Weight (Monoisotopic): 263.1070AlogP: 1.07#Rotatable Bonds: 6Polar Surface Area: 81.00Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.09CX Basic pKa: 7.31CX LogP: 0.98CX LogD: 0.72Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.82Np Likeness Score: -0.80
References 1. Turtaut F, Ouahrani-Bettache S, Montero J, Kohler S, Winum J. (2011) Synthesis and biological evaluation of a new class of anti-brucella compounds targeting histidinol dehydrogenase: -O-arylketones and -S-arylketones derived from histidine, 2 (10): [10.1039/C1MD00146A ]