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

ID: ALA5080731

PubChem CID: 156022394

Max Phase: Preclinical

Molecular Formula: C15H10F5NO2

Molecular Weight: 331.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(F)ccc(OCc2cccc(C(F)(F)F)c2)c1F

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

Standard InChI Key:  LRFNHIJSGVXHPW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   14.8745   -9.6247    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -10.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6957   -9.6222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357   -9.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6345  -10.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426  -10.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522  -10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494   -9.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408   -9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383   -8.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448   -7.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6294   -7.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7606  -10.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676  -10.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1760  -10.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1726  -11.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8802  -11.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5882  -11.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8762  -10.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7556   -9.1190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9279   -9.1254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9997  -10.7428    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
 19  2  1  0
  2 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5080731

   ---

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: -1.42

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