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3-(4-methoxybenzyloxy)-6-methyl-4-(3-(trifluoromethyl)phenyl)pyridazine

ID: ALA2287745

Chembl Id: CHEMBL2287745

PubChem CID: 76312950

Max Phase: Preclinical

Molecular Formula: C20H17F3N2O2

Molecular Weight: 374.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(COc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1

Standard InChI: InChI=1S/C20H17F3N2O2/c1-13-10-18(15-4-3-5-16(11-15)20(21,22)23)19(25-24-13)27-12-14-6-8-17(26-2)9-7-14/h3-11H,12H2,1-2H3

Standard InChI Key: XMUZZGSVWAAAGT-UHFFFAOYSA-N

Parent:

ALA2287745
3-[(4-Methoxyphenyl)methoxy]-6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazine

Digitaria (171 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Echinochloa crus-galli (3685 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Amaranthus retroflexus (1838 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Brassica rapa subsp. oleifera (1696 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Spirodela polyrhiza (146 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 374.36	Molecular Weight (Monoisotopic): 374.1242	AlogP: 5.06	#Rotatable Bonds: 5
Polar Surface Area: 44.24	Molecular Species: NEUTRAL	HBA: 4	HBD: 0
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 2.83	CX LogP: 4.44	CX LogD: 4.44
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.63	Np Likeness Score: -1.03

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(1):