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Saflufenacil ID: ALA2251845
Chembl Id: CHEMBL2251845
Cas Number: 372137-35-4
PubChem CID: 11571392
Max Phase: Preclinical
Molecular Formula: C17H17ClF4N4O5S
Molecular Weight: 500.86
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)N(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
Standard InChI: InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29/h5-8H,1-4H3,(H,23,28)
Standard InChI Key: GNHDVXLWBQYPJE-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: 500.86Molecular Weight (Monoisotopic): 500.0544AlogP: 1.66#Rotatable Bonds: 5Polar Surface Area: 110.48Molecular Species: ACIDHBA: 7HBD: 1#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.10CX Basic pKa: CX LogP: 1.90CX LogD: 0.95Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.63Np Likeness Score: -1.48
References 1. Robinson DE, McNaughton K, Sikkema PH.. (2012) Tolerance of tomato, pepper and potato to pre-emergence applications of saflufenacil, 42 [10.1016/j.cropro.2012.06.010 ]