(E)-4-Fluoro-2-((4-hydroxyphenethylimino)methyl)phenol

ID: ALA1240981

PubChem CID: 135908095

Max Phase: Preclinical

Molecular Formula: C15H14FNO2

Molecular Weight: 259.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(CC/N=C/c2cc(F)ccc2O)cc1

Standard InChI:  InChI=1S/C15H14FNO2/c16-13-3-6-15(19)12(9-13)10-17-8-7-11-1-4-14(18)5-2-11/h1-6,9-10,18-19H,7-8H2/b17-10+

Standard InChI Key:  FEOPHJJMULHJRT-LICLKQGHSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.5514  -14.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526  -15.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378  -15.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213  -15.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242  -14.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396  -13.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2660  -13.8918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113  -13.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953  -14.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823  -13.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062  -15.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663  -14.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466  -13.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586  -14.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710  -13.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683  -13.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473  -12.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378  -13.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807  -12.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  4 11  1  0
  5  6  2  0
 10 12  1  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
  5  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1240981

   ---

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: 259.28

Molecular Weight (Monoisotopic): 259.1009

AlogP: 2.90

#Rotatable Bonds: 4

Polar Surface Area: 52.82

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.62

CX Basic pKa: 5.61

CX LogP: 3.47

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: -0.41

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