2,6-Difluoro-3-{[4-(trifluoromethyl)benzyl]oxy}benzamide

ID: ALA5081697

PubChem CID: 166627877

Max Phase: Preclinical

Molecular Formula: C15H10F5NO2

Molecular Weight: 331.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(F)ccc(OCc2ccc(C(F)(F)F)cc2)c1F

Standard InChI:  InChI=1S/C15H10F5NO2/c16-10-5-6-11(13(17)12(10)14(21)22)23-7-8-1-3-9(4-2-8)15(18,19)20/h1-6H,7H2,(H2,21,22)

Standard InChI Key:  GGLXMHUZYITWFX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   25.0935  -11.2715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5157  -11.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3086  -12.0628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8559   -9.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8547  -10.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5628  -10.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2725  -10.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2696   -9.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5610   -9.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5586   -8.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2650   -7.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8496   -7.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9808  -10.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6879  -10.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3962  -10.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3929  -11.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1004  -11.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8084  -11.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8045  -10.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0964  -10.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9758   -8.9952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1481   -9.0016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5197  -12.6714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  8 21  1  0
  4 22  1  0
 18  2  1  0
  2 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5081697

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.24

Molecular Weight (Monoisotopic): 331.0632

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 52.32

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.97

CX Basic pKa: ┄

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -1.23

References

1. Huecas S, Araújo-Bazán L, Ruiz FM, Ruiz-Ávila LB, Martínez RF, Escobar-Peña A, Artola M, Vázquez-Villa H, Martín-Fontecha M, Fernández-Tornero C, López-Rodríguez ML, Andreu JM..  (2021)  Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.,  64  (9.0): [PMID:33908781] [10.1021/acs.jmedchem.0c02207]

Source

Source(1):

• Scientific Literature