(E)-2-((2-Chlorophenylimino)methyl)-6-fluorophenol

ID: ALA1241109

PubChem CID: 135908106

Max Phase: Preclinical

Molecular Formula: C13H9ClFNO

Molecular Weight: 249.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(F)cc1/C=N/c1ccccc1Cl

Standard InChI:  InChI=1S/C13H9ClFNO/c14-11-3-1-2-4-12(11)16-8-9-7-10(15)5-6-13(9)17/h1-8,17H/b16-8+

Standard InChI Key:  AJYCTBQDHHCRDR-LZYBPNLTSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -4.3177  -27.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189  -28.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040  -28.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877  -28.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906  -27.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058  -27.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322  -27.0349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777  -27.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618  -27.4382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489  -27.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727  -28.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346  -27.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777  -27.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751  -26.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459  -25.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552  -26.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729  -25.7962    0.0000 Cl  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
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1241109

   ---

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: 249.67

Molecular Weight (Monoisotopic): 249.0357

AlogP: 3.94

#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: 8.57

CX Basic pKa: 0.11

CX LogP: 4.29

CX LogD: 4.26

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.48

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