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ID: ALA3492567
Max Phase: Preclinical
Molecular Formula: C12H9F3N2O3
Molecular Weight: 286.21
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(NCC(F)(F)F)c1ccc(-c2ccco2)[nH]c1=O
Standard InChI: InChI=1S/C12H9F3N2O3/c13-12(14,15)6-16-10(18)7-3-4-8(17-11(7)19)9-2-1-5-20-9/h1-5H,6H2,(H,16,18)(H,17,19)
Standard InChI Key: AKEXASOLJMAJMT-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: 286.21Molecular Weight (Monoisotopic): 286.0565AlogP: 1.93#Rotatable Bonds: 3Polar Surface Area: 75.10Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.69CX Basic pKa: CX LogP: 0.33CX LogD: 0.33Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.90Np Likeness Score: -2.03
References 1. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366 ] 2. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680 ] 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442 ] 4. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764 ] [10.1021/acsinfecdis.9b00482 ]
