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

ID: ALA2287741

Chembl Id: CHEMBL2287741

PubChem CID: 76334651

Max Phase: Preclinical

Molecular Formula: C20H17F3N2O

Molecular Weight: 358.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(COc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C20H17F3N2O/c1-13-6-8-15(9-7-13)12-26-19-18(10-14(2)24-25-19)16-4-3-5-17(11-16)20(21,22)23/h3-11H,12H2,1-2H3

Standard InChI Key:  UCMVEWAKDVIGAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287741

   6-Methyl-3-[(4-methylphenyl)methoxy]-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: 358.36

Molecular Weight (Monoisotopic): 358.1293

AlogP: 5.36

#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: 5.11

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.15

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