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

ID: ALA5085966

PubChem CID: 166636292

Max Phase: Preclinical

Molecular Formula: C17H14F5NO2

Molecular Weight: 359.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(F)ccc(OCCCc2cccc(C(F)(F)F)c2)c1F

Standard InChI:  InChI=1S/C17H14F5NO2/c18-12-6-7-13(15(19)14(12)16(23)24)25-8-2-4-10-3-1-5-11(9-10)17(20,21)22/h1,3,5-7,9H,2,4,8H2,(H2,23,24)

Standard InChI Key:  LEHJEUGFXWKVLT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.3409  -16.3086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536  -17.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1620  -16.3061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6424  -17.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390  -18.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465  -18.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546  -18.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507  -17.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426  -17.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4661  -17.4267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866  -16.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855  -17.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935  -17.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032  -17.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004  -16.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917  -15.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893  -14.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958  -14.5832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804  -14.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115  -17.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186  -17.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065  -15.8051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788  -15.8115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269  -17.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340  -17.0346    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 25  1  0
 25  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5085966

   ---

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: 359.29

Molecular Weight (Monoisotopic): 359.0945

AlogP: 4.09

#Rotatable Bonds: 6

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: 4.29

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.62

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