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


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	146.63
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	38.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer after 1 hr by fluorescence assay	Oryctolagus cuniculus	29700.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) CETP-mediated cholesteryl ester transfer at 10 uM after 1 hr by fluorescence assay	Oryctolagus cuniculus	31.4 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2238392
PubChem	76311868

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).