[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

/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 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
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