N-(4-chloro-2-methyl-6-(2-methyl-1-(S-methylsulfonimidoyl)propan-2-ylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

ID: ALA2288194

Chembl Id: CHEMBL2288194

PubChem CID: 11699907

Max Phase: Preclinical

Molecular Formula: C23H23Cl2F3N6O3S

Molecular Weight: 591.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc(C(=O)NC(C)(C)CS(C)(=N)=O)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl

Standard InChI:  InChI=1S/C23H23Cl2F3N6O3S/c1-12-8-13(24)9-14(20(35)32-22(2,3)11-38(4,29)37)18(12)31-21(36)16-10-17(23(26,27)28)33-34(16)19-15(25)6-5-7-30-19/h5-10,29H,11H2,1-4H3,(H,31,36)(H,32,35)

Standard InChI Key:  PJRXEFAOTDSAFY-UHFFFAOYSA-N

Associated Targets(non-human)

Spodoptera frugiperda (784 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Agrotis ipsilon (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liriomyza trifolii (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Phyllotreta striolata (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Spodoptera littoralis (798 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ryanodine receptor (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ryanodien receptor (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Myzus persicae (1112 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plutella xylostella (1838 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: 591.44Molecular Weight (Monoisotopic): 590.0881AlogP: 5.34#Rotatable Bonds: 7
Polar Surface Area: 129.83Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.86CX Basic pKa: 2.92CX LogP: 4.55CX LogD: 4.55
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.34Np Likeness Score: -1.65

References

1. Gnamm C, Jeanguenat A, Dutton AC, Grimm C, Kloer DP, Crossthwaite AJ..  (2012)  Novel diamide insecticides: sulfoximines, sulfonimidamides and other new sulfonimidoyl derivatives.,  22  (11): [PMID:22552196] [10.1016/j.bmcl.2012.03.106]

Source