TOLUENE-4-SULFONIC ACID 4-[BIS-(3-NITRO-BENZYL)-AMINO]-PHENYL ESTER

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YQPYMMVBFICTPV-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N(Cc3cccc(c3)[N+](=O)[O-])Cc4cccc(c4)[N+](=O)[O-]
InChI
InChI=1S/C27H23N3O7S/c1-20-8-14-27(15-9-20)38(35,36)37-26-12-10-23(11-13-26)28(18-21-4-2-6-24(16-21)29(31)32)19-22-5-3-7-25(17-22)30(33)34/h2-17H,18-19H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H23N3O7S
Molecular Weight 533.55
AlogP 6.57
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 146.63
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 29700 - - 31.4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 29700 - - 31.4

Cross References

Resources Reference
ChEMBL CHEMBL2238392
PubChem 76311868
CONTENTS