(Methyl{[2-methyl-6-(trifluoromethyl)pyridin-3-yl]methyl}oxido-lambda6-sulfanylidene)cyanamide

ID: ALA2288411

PubChem CID: 76334703

Max Phase: Preclinical

Molecular Formula: C10H10F3N3OS

Molecular Weight: 277.27

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc(C(F)(F)F)ccc1CS(C)(=O)=NC#N

Standard InChI:  InChI=1S/C10H10F3N3OS/c1-7-8(5-18(2,17)15-6-14)3-4-9(16-7)10(11,12)13/h3-4H,5H2,1-2H3

Standard InChI Key:  HOFMJTDNEGMJLC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   20.0705  -25.2130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8872  -25.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4540  -24.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0974  -26.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9768  -26.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9756  -27.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837  -27.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3934  -27.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905  -26.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6819  -26.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2676  -27.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5602  -27.2657    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2670  -28.4920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5543  -28.0775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3468  -24.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1017  -27.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3204  -25.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7551  -26.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9  4  1  0
  4  1  1  0
  1 15  1  0
  8 16  1  0
  2 17  1  0
 17 18  3  0
M  END

Associated Targets(non-human)

Myzus persicae (1112 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

Calculated Properties

Molecular Weight: 277.27Molecular Weight (Monoisotopic): 277.0497AlogP: 2.49#Rotatable Bonds: 2
Polar Surface Area: 66.11Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.92CX LogP: 0.97CX LogD: 0.97
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.78Np Likeness Score: -1.47

References

1. Cutler P, Slater R, Edmunds AJ, Maienfisch P, Hall RG, Earley FG, Pitterna T, Pal S, Paul VL, Goodchild J, Blacker M, Hagmann L, Crossthwaite AJ..  (2013)  Investigating the mode of action of sulfoxaflor: a fourth-generation neonicotinoid.,  69  (5): [PMID:23112103] [10.1002/ps.3413]

Source