1-(2-fluorophenoxy)-2,4-diniirobenzene

ID: ALA4761994

PubChem CID: 9212888

Max Phase: Preclinical

Molecular Formula: C12H7FN2O5

Molecular Weight: 278.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccccc2F)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H7FN2O5/c13-9-3-1-2-4-11(9)20-12-6-5-8(14(16)17)7-10(12)15(18)19/h1-7H

Standard InChI Key:  ROJYCBSLZYFFMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.8981   -9.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970   -9.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6050  -10.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3147   -9.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3118   -9.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032   -8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0230  -10.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175   -8.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7268   -9.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145   -7.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243  -11.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3159  -11.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169  -12.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257  -12.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351  -12.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307  -11.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921   -8.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   -7.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -9.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364  -11.1689    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
 16 20  1  0
M  CHG  4   8   1   9  -1  17   1  18  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4761994

   1-(2-Fluorophenoxy)-2,4-dinitrobenzene

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: 278.19

Molecular Weight (Monoisotopic): 278.0339

AlogP: 3.43

#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: 3.50

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -1.61

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