2,6-Difluoro-3-{2-[3-(trifluoromethyl)phenyl]ethoxy}benzamide

ID: ALA5090219

PubChem CID: 166631443

Max Phase: Preclinical

Molecular Formula: C16H12F5NO2

Molecular Weight: 345.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(F)ccc(OCCc2cccc(C(F)(F)F)c2)c1F

Standard InChI:  InChI=1S/C16H12F5NO2/c17-11-4-5-12(14(18)13(11)15(22)23)24-7-6-9-2-1-3-10(8-9)16(19,20)21/h1-5,8H,6-7H2,(H2,22,23)

Standard InChI Key:  DGIMPRHGNKTJOM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   32.3236   -8.6163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.1446   -8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7464   -7.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.4144  -10.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1106  -11.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8254  -10.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8412   -9.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1363   -9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4244   -9.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8626   -8.2322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.1710   -9.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1699  -10.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8779  -11.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5876  -10.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5848   -9.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8762   -9.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8737   -8.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5802   -8.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1648   -8.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2960  -11.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0030  -10.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2909   -9.4285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.4632   -9.4350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.7114  -11.0677    0.0000 C   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
  8  2  1  0
  2 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 15 22  1  0
 11 23  1  0
 21 24  1  0
 24  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5090219

   ---

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: 345.27

Molecular Weight (Monoisotopic): 345.0788

AlogP: 3.70

#Rotatable Bonds: 5

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: 3.84

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.25

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