UCSF

ZINC02022399

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 17 No

Popular Name: 4-Chloro-3,5-dinitrobenzotrifluoride 4-Chloro-3,5-dinitrobenzotrifluo…

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CAS Numbers: 393-75-9 , [393-75-9]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 7.16 -5.16 0 6 0 92 270.55 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 53-58? Alfa-Aesar
Melting_Point 53-58° Alfa-Aesar
MP 56 TCI
MP 56 - 58 Enamine Building Blocks
MP 56-58° Matrix Scientific
MP 56...58 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Matrix Scientific
Purity 99% Fluorochem
Boiling_Point >250? Alfa-Aesar
Boiling_Point >250° Alfa-Aesar
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.42 Binding ≤ 10μM
Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 1300 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRXR2_PLAF7 P61076 Thioredoxin Reductase, Plaf7 8000 0.42 Binding ≤ 10μM
Z50459 Z50459 Leishmania Donovani 1300 0.48 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.