N,N-dimethyl-4-((6-methyl-4-(3-(trifluoromethyl)phenyl)pyridazin-3-yloxy)methyl)aniline

ID: ALA2287746

Chembl Id: CHEMBL2287746

PubChem CID: 76316498

Max Phase: Preclinical

Molecular Formula: C21H20F3N3O

Molecular Weight: 387.41

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cccc(C(F)(F)F)c2)c(OCc2ccc(N(C)C)cc2)nn1

Standard InChI:  InChI=1S/C21H20F3N3O/c1-14-11-19(16-5-4-6-17(12-16)21(22,23)24)20(26-25-14)28-13-15-7-9-18(10-8-15)27(2)3/h4-12H,13H2,1-3H3

Standard InChI Key:  BSRQNIJFIUWKRM-UHFFFAOYSA-N

Associated Targets(non-human)

Digitaria (171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Echinochloa crus-galli (3685 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Amaranthus retroflexus (1838 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brassica rapa subsp. oleifera (1696 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Spirodela polyrhiza (146 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: 387.41Molecular Weight (Monoisotopic): 387.1558AlogP: 5.12#Rotatable Bonds: 5
Polar Surface Area: 38.25Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.80CX LogP: 4.70CX LogD: 4.70
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.61Np Likeness Score: -1.24

References

1. Xu H, Zhu YQ, Zou XM, Liu B, Wang Y, Hu FZ, Yang HZ..  (2012)  Synthesis and herbicidal activities of novel 3-(substituted benzyloxy or phenoxy)-6-methyl-4-(3-trifluoromethylphenyl)pyridazine derivatives.,  68  (2): [PMID:22076665] [10.1002/ps.2257]

Source