[2-[2-[4-[3-[1-(4-ISOBUTYLPHENYL)ETHYL]-5-THIOXO-1H-1,2,4-TRIAZOL-4-YL]-2-[[(2-NITROOXYACETYL)AMINO]CARBAMOYL]BENZOYL]HYDRAZINO]-2-OXO-ETHYL]NITRATE


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	IWJYSUHJJHCWQA-UHFFFAOYSA-N
Smiles	CC(C)Cc1ccc(cc1)C(C)C2=NNC(=S)N2c3ccc(C(=O)NNC(=O)CO[N+](=O)[O-])c(c3)C(=O)NNC(=O)CO[N+](=O)[O-]
InChI	InChI=1S/C26H29N9O10S/c1-14(2)10-16-4-6-17(7-5-16)15(3)23-29-32-26(46)33(23)18-8-9-19(24(38)30-27-21(36)12-44-34(40)41)20(11-18)25(39)31-28-22(37)13-45-35(42)43/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,27,36)(H,28,37)(H,30,38)(H,31,39)(H,32,46)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H29N9O10S
Molecular Weight	659.63
AlogP	6.06
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	15.0
Polar Surface Area	286.22
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	46.0

Pharmacology

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	-	-	52.61
Rattus norvegicus	-	-	-	-	38.78-41.88

Cross References

Resources	Reference
ChEMBL	CHEMBL2262573
PubChem	76312219

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).