(E)-2-Fluoro-6-((4-fluorophenylimino)methyl)phenol

ID: ALA1240984

PubChem CID: 135908098

Max Phase: Preclinical

Molecular Formula: C13H9F2NO

Molecular Weight: 233.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(F)cc1/C=N/c1ccc(F)cc1

Standard InChI:  InChI=1S/C13H9F2NO/c14-10-1-4-12(5-2-10)16-8-9-7-11(15)3-6-13(9)17/h1-8,17H/b16-8+

Standard InChI Key:  UBPQZNPUVSUTCX-LZYBPNLTSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.6176  -18.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188  -19.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040  -19.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877  -19.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906  -18.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058  -18.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322  -18.2025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777  -18.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617  -18.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489  -18.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727  -19.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346  -18.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778  -18.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752  -17.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459  -16.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552  -17.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874  -16.9474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  4 11  1  0
  5  6  2  0
 10 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  1  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 10  1  0
  5  8  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1240984

   ---

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: 233.22

Molecular Weight (Monoisotopic): 233.0652

AlogP: 3.42

#Rotatable Bonds: 2

Polar Surface Area: 32.59

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.58

CX Basic pKa: 1.71

CX LogP: 3.83

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.24

References

1. Shi L, Fang RQ, Zhu ZW, Yang Y, Cheng K, Zhong WQ, Zhu HL..  (2010)  Design and synthesis of potent inhibitors of beta-ketoacyl-acyl carrier protein synthase III (FabH) as potential antibacterial agents.,  45  (9): [PMID:20557983] [10.1016/j.ejmech.2010.05.033]

Source

Source(1):

• Scientific Literature