(2,4-difluorophenyl)(2,4-dinitrophenyl)sulfane

ID: ALA4791475

PubChem CID: 24472513

Max Phase: Preclinical

Molecular Formula: C12H6F2N2O4S

Molecular Weight: 312.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Sc2ccc(F)cc2F)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H6F2N2O4S/c13-7-1-3-11(9(14)5-7)21-12-4-2-8(15(17)18)6-10(12)16(19)20/h1-6H

Standard InChI Key:  RTXRDMISKVWWQT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4873  -25.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862  -25.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942  -26.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039  -25.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010  -25.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924  -24.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122  -26.3820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067  -24.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160  -25.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037  -23.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135  -27.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051  -27.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061  -28.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149  -28.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243  -28.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199  -27.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813  -24.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811  -23.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737  -25.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256  -27.1908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173  -29.6492    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
 14 21  1  0
M  CHG  4   8   1   9  -1  17   1  18  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4791475

   1-(2,4-Difluorophenyl)sulfanyl-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: 312.25

Molecular Weight (Monoisotopic): 312.0016

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 86.28

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -1.84

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