SAFLUFENACIL

ID: ALA2251845

Max Phase: Preclinical

Molecular Formula: C17H17ClF4N4O5S

Molecular Weight: 500.86

Molecule Type: Small molecule

Associated Items:

Representations

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)

Solanum tuberosum 10 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Capsicum annuum 15 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Solanum lycopersicum 493 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 500.86Molecular Weight (Monoisotopic): 500.0544AlogP: 1.66#Rotatable Bonds: 5
Polar Surface Area: 110.48Molecular Species: ACIDHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.10CX Basic pKa: CX LogP: 1.90CX LogD: 0.95
Aromatic 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]

Source