1-(2,4-dinitrophenoxy)-2,3,4-trifluorobenzene

ID: ALA4788282

PubChem CID: 162668743

Max Phase: Preclinical

Molecular Formula: C12H5F3N2O5

Molecular Weight: 314.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccc(F)c(F)c2F)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H5F3N2O5/c13-7-2-4-10(12(15)11(7)14)22-9-3-1-6(16(18)19)5-8(9)17(20)21/h1-5H

Standard InChI Key:  OHFAFASZVQBMKU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   36.4998   -9.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4986   -9.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2067  -10.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9164   -9.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9135   -9.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2049   -8.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6247  -10.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6192   -8.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3285   -9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6162   -7.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.6260  -11.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9176  -11.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9185  -12.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6274  -12.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3368  -12.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3324  -11.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7938   -8.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7936   -7.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0862   -9.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0466  -12.8299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   40.0381  -11.1978    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.6298  -13.6562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  8  9  1  0
  8 10  2  0
  5  8  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
 17 19  2  0
  1 17  1  0
 15 20  1  0
 16 21  1  0
 14 22  1  0
M  CHG  4   8   1   9  -1  17   1  18  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4788282

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 314.17

Molecular Weight (Monoisotopic): 314.0151

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 95.51

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -1.49

References

1. Makley LN,Johnson OT,Ghanakota P,Rauch JN,Osborn D,Wu TS,Cierpicki T,Carlson HA,Gestwicki JE.  (2021)  Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods.,  34  [PMID:33549906] [10.1016/j.bmc.2020.115990]

Source

Source(1):

• Scientific Literature