ID: ALA2251903

Max Phase: Preclinical

Molecular Formula: C20H13Cl2F2N3S

Molecular Weight: 436.31

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cc(-c2ccc(F)c(Cl)c2)sc1-c1nc(-c2c(F)cccc2Cl)nn1C

Standard InChI:  InChI=1S/C20H13Cl2F2N3S/c1-10-8-16(11-6-7-14(23)13(22)9-11)28-18(10)20-25-19(26-27(20)2)17-12(21)4-3-5-15(17)24/h3-9H,1-2H3

Standard InChI Key:  LKYIWQDDDTUKKM-UHFFFAOYSA-N

Associated Targets(non-human)

Trichoplusia ni 986 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Spodoptera exigua 540 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Heliothis virescens 272 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Myzus persicae 1112 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aphis gossypii 526 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bemisia tabaci 599 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Tetranychus urticae 2600 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: 436.31Molecular Weight (Monoisotopic): 435.0175AlogP: 6.77#Rotatable Bonds: 3
Polar Surface Area: 30.71Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 7.20CX LogD: 7.20
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.35Np Likeness Score: -1.58

References

1. Cudworth DP, Hegde VB, Yap MC, Guenthenspberger KA, Hamilton CT, Pechacek JT, Johnson PL, Bis SJ, Tisdell FE, Dripps JE, Bruce TJ, Dintenfass LP, Gifford JM, Karr LL, Kempe MK, McCormick DC, Schoonover JR..  (2007)  Structure-activity relationship development of dihaloaryl triazole compounds as insecticides and acaricides. 1. Phenyl thiophen-2-yl triazoles.,  55  (18): [PMID:17696361] [10.1021/jf071498s]

Source