2-(2,4-difluorophenoxy)-1,3-dinitrobenzene

ID: ALA4760956

PubChem CID: 162660073

Max Phase: Preclinical

Molecular Formula: C12H6F2N2O5

Molecular Weight: 296.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc([N+](=O)[O-])c1Oc1ccc(F)cc1F

Standard InChI:  InChI=1S/C12H6F2N2O5/c13-7-4-5-11(8(14)6-7)21-12-9(15(17)18)2-1-3-10(12)16(19)20/h1-6H

Standard InChI Key:  SXFXWHDZNCBBBF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   20.4257  -10.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6085  -10.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8297  -11.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7185   -8.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7173   -9.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4295  -10.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1433   -9.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1405   -8.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4277   -8.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8558  -10.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8503   -8.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5596   -8.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8472   -7.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8571  -10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1446  -11.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1455  -12.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8585  -12.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5679  -12.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5635  -11.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2733  -10.9832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8609  -13.4540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 11 12  1  0
 11 13  2  0
  8 11  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 17 21  1  0
  6  1  1  0
M  CHG  4   1   1   2  -1  11   1  12  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4760956

   ---

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: 296.19

Molecular Weight (Monoisotopic): 296.0245

AlogP: 3.57

#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: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -1.31

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