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(3S)-3-Amino-1-(4-fluorophenylthio)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride ID: ALA3219291
Chembl Id: CHEMBL3219291
PubChem CID: 90666278
Max Phase: Preclinical
Molecular Formula: C13H15ClFN3OS
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CSc1ccc(F)cc1
Standard InChI: InChI=1S/C13H14FN3OS.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: MFJSLCZSVLPXBN-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: 279.34Molecular Weight (Monoisotopic): 279.0842AlogP: 1.78#Rotatable Bonds: 6Polar Surface Area: 71.77Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.08CX Basic pKa: 7.52CX LogP: 1.45CX LogD: 1.08Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.79Np Likeness Score: -1.13
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 ]