Triflumizole

ID: ALA463781

Chembl Id: CHEMBL463781

Cas Number: 68694-11-1

PubChem CID: 91699

Product Number: T136999

Max Phase: Preclinical

Molecular Formula: C15H15ClF3N3O

Molecular Weight: 345.75

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Triflumizole | Triflumizole|68694-11-1|Triflumizol|99387-89-0|Terraguard|Trifmine|Trifumine|Condor|Procure|NF-114|(E)-4-Chloro-alpha,alpha,alpha-trifluoro-N-(1-imidazol-1-yl-2-propoxyethylidene)-o-toluidine|N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine|1-(1-((4-Chloro-2-(trifluoromethyl)phenyl)imino)-2-propoxyethyl)-1H-imidazole|7J6Y4H9MV5|DTXSID2032500|CHEBI:81784|1H-Imidazole, 1-(1-((4-chloro-2-(trifluoromethyl)phenyl)imino)-2-propoxyethyl)-|trifumin|Triflumizole [Show More

Canonical SMILES:  CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1

Standard InChI:  InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+

Standard InChI Key:  HSMVPDGQOIQYSR-KGENOOAVSA-N

Alternative Forms

  1. Parent:

    ALA463781

    TRIFLUMIZOLE

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AR Tclin Androgen Receptor (11781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (641 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Podosphaera macularis (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Podosphaera fusca (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ERG1 Squalene monooxygenase (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Oculimacula yallundae (312 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Oculimacula acuformis (31 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Athelia rolfsii (768 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pythium (470 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rora Nuclear receptor ROR-alpha (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 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: 345.75Molecular Weight (Monoisotopic): 345.0856AlogP: 4.56#Rotatable Bonds: 5
Polar Surface Area: 39.41Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.86CX LogP: 3.58CX LogD: 3.57
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.45Np Likeness Score: -1.47

References

1. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A..  (2009)  Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.,  17  (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040]
2. PubChem BioAssay data set, 
3. Yoon MY, Choi NH, Min BS, Choi GJ, Choi YH, Jang KS, Han SS, Cha B, Kim JC..  (2011)  Potent in vivo antifungal activity against powdery mildews of pregnane glycosides from the roots of Cynanchum wilfordii.,  59  (22): [PMID:21992072] [10.1021/jf2039185]
4. KUMITA I, NODA K.  (2001)  Synthesis of Antifungal 2-Anilino-4-phenylthiazoles and Their Inhibitory Activities on Sterol Biosynthesis,  26  (2): [10.1584/jpestics.26.136]
5. Haramoto M, Hamamura H, Sano S, Felsenstein FG, Otani H.  (2006)  Sensitivity monitoring of powdery mildew pathogens to cyflufenamid and the evaluation of resistance risk,  31  (4): [10.1584/jpestics.G06-13]
6. ZHU J, ZHU H, KOBAMOTO N, YASUDA M, TAWATA S.  (2000)  Fungitoxic and Phytotoxic Activities of Cinnamic Acid Esters and Amides,  25  (3): [10.1584/jpestics.25.263]
7. Leroux P, Gredt M, Remuson F, Micoud A, Walker AS..  (2013)  Fungicide resistance status in French populations of the wheat eyespot fungi Oculimacula acuformis and Oculimacula yallundae.,  69  (1): [PMID:23073993] [10.1002/ps.3408]
8. ZHU J, KOBAMOTO N, YASUDA M, TAWATA S.  (2000)  Synthesis and Fungitoxic Activity of N-Cinnamoyl--Amino Acid Esters,  25  (3): [10.1584/jpestics.25.259]
9. PubChem BioAssay data set, 
10. Kamenecka TM, Lyda B, Chang MR, Griffin PR.  (2013)  Synthetic modulators of the retinoic acid receptor-related orphan receptors,  (5): [10.1039/C3MD00005B]