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ID: ALA1314103
Max Phase: Preclinical
Molecular Formula: C17H15FN2O3S
Molecular Weight: 346.38
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=S(=O)(NCCOc1cccc2cccnc12)c1ccc(F)cc1
Standard InChI: InChI=1S/C17H15FN2O3S/c18-14-6-8-15(9-7-14)24(21,22)20-11-12-23-16-5-1-3-13-4-2-10-19-17(13)16/h1-10,20H,11-12H2
Standard InChI Key: TZTKRJYVFJUQHC-UHFFFAOYSA-N
Associated Targets(Human) 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
Properties Molecular Weight: 346.38Molecular Weight (Monoisotopic): 346.0787AlogP: 2.73#Rotatable Bonds: 6Polar Surface Area: 68.29Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.75CX Basic pKa: 2.87CX LogP: 2.75CX LogD: 2.75Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.70Np Likeness Score: -1.76
References 1. PubChem BioAssay data set, 2. Sparling BA, DiMauro EF.. (2017) Progress in the discovery of small molecule modulators of the Cys-loop superfamily receptors., 27 (15): [PMID:28606760 ] [10.1016/j.bmcl.2017.04.073 ]
