ID: ALA2269773

Max Phase: Preclinical

Molecular Formula: C18H12Cl2F3N3O2

Molecular Weight: 430.21

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cn1cc(C(=O)Nc2ccc(Cl)cc2Cl)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C18H12Cl2F3N3O2/c1-26-9-13(16(27)24-15-6-5-11(19)8-14(15)20)17(25-26)28-12-4-2-3-10(7-12)18(21,22)23/h2-9H,1H3,(H,24,27)

Standard InChI Key:  VUPSAAMXSCKYHZ-UHFFFAOYSA-N

Associated Targets(non-human)

Ammannia multiflora 296 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Elatine triandra 342 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rotala indica 446 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Lindernia procumbens 387 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Schoenoplectiella juncoides 1014 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pontederia vaginalis 622 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cyperus difformis 556 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Echinochloa oryzicola 1513 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Oryza sativa 2923 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: 430.21Molecular Weight (Monoisotopic): 429.0259AlogP: 5.79#Rotatable Bonds: 4
Polar Surface Area: 56.15Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.25CX Basic pKa: CX LogP: 5.67CX LogD: 5.67
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.57Np Likeness Score: -2.24

References

1. Ohno R, Watanabe A, Nagaoka M, Ueda T, Sakurai H, Hori M, Hirai K.  (2004)  Synthesis and Herbicidal Activity of New 1-Alkyl-3-aryloxypyrazole-4-carboxamide Derivatives,  29  (2): [10.1584/jpestics.29.96]

Source