3-(2,4-dinitrophenoxy)-1,2,4,5-tetrafluorobenzene

ID: ALA4760011

PubChem CID: 9106958

Max Phase: Preclinical

Molecular Formula: C12H4F4N2O5

Molecular Weight: 332.17

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2c(F)c(F)cc(F)c2F)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H4F4N2O5/c13-6-4-7(14)11(16)12(10(6)15)23-9-2-1-5(17(19)20)3-8(9)18(21)22/h1-4H

Standard InChI Key:  UHFDYNIJIFGQJM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3965  -17.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954  -18.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034  -18.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131  -18.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102  -17.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016  -16.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214  -18.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159  -16.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252  -17.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129  -16.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -19.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143  -19.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153  -20.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241  -20.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335  -20.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291  -19.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905  -16.8276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903  -16.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829  -17.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433  -20.9069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348  -19.2748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066  -19.2828    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080  -20.9171    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
 12 22  1  0
 13 23  1  0
M  CHG  4   8   1   9  -1  17   1  18  -1
M  END

Alternative Forms

Associated Targets(Human)

HSPB1 Tchem Heat shock protein beta-1 (172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 332.17Molecular Weight (Monoisotopic): 332.0056AlogP: 3.85#Rotatable Bonds: 4
Polar Surface Area: 95.51Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.92CX LogD: 3.92
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.37Np Likeness Score: -1.26

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