3-(2-methoxybenzyloxy)-6-methyl-4-(3-(trifluoromethyl)phenyl)pyridazine

ID: ALA2287743

Chembl Id: CHEMBL2287743

PubChem CID: 76327390

Max Phase: Preclinical

Molecular Formula: C20H17F3N2O2

Molecular Weight: 374.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1COc1nnc(C)cc1-c1cccc(C(F)(F)F)c1

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

Standard InChI Key:  BYACCQPERBTZGV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287743

   3-[(2-Methoxyphenyl)methoxy]-6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazine

Molecule Features

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

Calculated Properties

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: -1.05

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

Source(1):

• Scientific Literature