(Z)-(4-chlorophenyl)(2-((5-(trifluoromethyl)pyridin-2-yloxy)methyl)phenyl)methanone O-methyl oxime

ID: ALA2270775

Chembl Id: CHEMBL2270775

PubChem CID: 76312464

Max Phase: Preclinical

Molecular Formula: C21H16ClF3N2O2

Molecular Weight: 420.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C(/c1ccc(Cl)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1

Standard InChI:  InChI=1S/C21H16ClF3N2O2/c1-28-27-20(14-6-9-17(22)10-7-14)18-5-3-2-4-15(18)13-29-19-11-8-16(12-26-19)21(23,24)25/h2-12H,13H2,1H3/b27-20-

Standard InChI Key:  ZSQVGRFMGANLSS-OOAXWGSJSA-N

Alternative Forms

1. Parent:

   

   ALA2270775

   (Z)-1-(4-chlorophenyl)-N-methoxy-1-[2-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]phenyl]methanimine

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: 420.82

Molecular Weight (Monoisotopic): 420.0852

AlogP: 5.73

#Rotatable Bonds: 6

Polar Surface Area: 43.71

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.78

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.54

References

1. KAI H, TOMIDA M, NAKAI T, KUMANO K, HIROSE S, MORITA K.  (2001)  Synthesis and Acaricidal Activities of New Benzophenone O-Methyloximes,  26  (2): [10.1584/jpestics.26.121]

Source

Source(1):

• Scientific Literature