4-chloro-N-(5-methyl-3-(3-(trifluoromethyl)phenyl)thiazol-2(3H)-ylidene)aniline

ID: ALA2270012

Chembl Id: CHEMBL2270012

PubChem CID: 76319643

Max Phase: Preclinical

Molecular Formula: C17H12ClF3N2S

Molecular Weight: 368.81

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/c2ccc(Cl)cc2)s1

Standard InChI:  InChI=1S/C17H12ClF3N2S/c1-11-10-23(15-4-2-3-12(9-15)17(19,20)21)16(24-11)22-14-7-5-13(18)6-8-14/h2-10H,1H3/b22-16-

Standard InChI Key:  LNCRDPFFQVVVJZ-JWGURIENSA-N

Associated Targets(non-human)

Ipomoea nil (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Abutilon theophrasti (831 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Echinochloa frumentacea (115 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: 368.81Molecular Weight (Monoisotopic): 368.0362AlogP: 5.75#Rotatable Bonds: 2
Polar Surface Area: 17.29Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 2.97CX LogP: 6.23CX LogD: 6.23
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.55Np Likeness Score: -1.94

References

1. Sanemitsu Y, Kawamura S, Satoh J, Katayama T, Hashimoto S.  (2006)  Synthesis and herbicidal activity of 2-acylimino-3-phenyl-1,3-thiazolines—A new family of bleaching herbicides—,  31  (3): [10.1584/jpestics.31.305]

Source