(E)-2-((4-Bromophenylimino)methyl)-6-fluorophenol

ID: ALA1241043

PubChem CID: 135908102

Max Phase: Preclinical

Molecular Formula: C13H9BrFNO

Molecular Weight: 294.12

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H9BrFNO/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:  REGJBOLPVNNQEI-LZYBPNLTSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.7185  -19.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7173  -20.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322  -20.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1485  -20.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456  -19.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4304  -19.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0040  -19.1691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8585  -19.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5745  -19.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2873  -19.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635  -20.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0016  -19.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7139  -19.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7113  -18.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9903  -17.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2810  -18.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4236  -17.9140    0.0000 Br  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:

   

   ALA1241043

   ---

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: 294.12

Molecular Weight (Monoisotopic): 292.9852

AlogP: 4.04

#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: 1.50

CX LogP: 4.46

CX LogD: 4.43

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -1.36

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