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

ID: ALA2287756

Chembl Id: CHEMBL2287756

PubChem CID: 76323835

Max Phase: Preclinical

Molecular Formula: C19H14BrF3N2O

Molecular Weight: 423.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cccc(C(F)(F)F)c2)c(OCc2cccc(Br)c2)nn1

Standard InChI:  InChI=1S/C19H14BrF3N2O/c1-12-8-17(14-5-3-6-15(10-14)19(21,22)23)18(25-24-12)26-11-13-4-2-7-16(20)9-13/h2-10H,11H2,1H3

Standard InChI Key:  XZBUKYSJJLEDKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287756

   3-[(3-Bromophenyl)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: 423.23

Molecular Weight (Monoisotopic): 422.0242

AlogP: 5.81

#Rotatable Bonds: 4

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.83

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.25

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