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

ID: ALA1240983

PubChem CID: 135908097

Max Phase: Preclinical

Molecular Formula: C16H16FNO

Molecular Weight: 257.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(/N=C/c2cc(F)ccc2O)cc1

Standard InChI:  InChI=1S/C16H16FNO/c1-11(2)12-3-6-15(7-4-12)18-10-13-9-14(17)5-8-16(13)19/h3-11,19H,1-2H3/b18-10+

Standard InChI Key:  LSWSZKJOANRBFA-VCHYOVAHSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   10.6611  -15.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599  -16.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3747  -16.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0912  -16.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0883  -15.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3729  -15.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9465  -15.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8012  -15.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5172  -15.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2302  -15.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8063  -16.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446  -15.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6570  -15.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6543  -14.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9333  -13.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2238  -14.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3667  -13.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0833  -14.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -12.9408    0.0000 C   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  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
 17 18  1  0
  8  9  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1240983

   ---

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: 257.31

Molecular Weight (Monoisotopic): 257.1216

AlogP: 4.41

#Rotatable Bonds: 3

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: 1.92

CX LogP: 4.93

CX LogD: 4.90

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -1.16

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