[3-[2-[4-[3-[1-(4-ISOBUTYLPHENYL)ETHYL]-5-THIOXO-1H-1,2,4-TRIAZOL-4-YL]-2-[(3-NITROOXYPROPANOYLAMINO)CARBAMOYL]BENZOYL]HYDRAZINO]-3-OXO-PROPYL]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 QHRIXQUWDNJTCI-UHFFFAOYSA-N
Smiles CC(C)Cc1ccc(cc1)C(C)C2=NNC(=S)N2c3ccc(C(=O)NNC(=O)CCO[N+](=O)[O-])c(c3)C(=O)NNC(=O)CCO[N+](=O)[O-]
InChI
InChI=1S/C28H33N9O10S/c1-16(2)14-18-4-6-19(7-5-18)17(3)25-31-34-28(48)35(25)20-8-9-21(26(40)32-29-23(38)10-12-46-36(42)43)22(15-20)27(41)33-30-24(39)11-13-47-37(44)45/h4-9,15-17H,10-14H2,1-3H3,(H,29,38)(H,30,39)(H,32,40)(H,33,41)(H,34,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H33N9O10S
Molecular Weight 687.68
AlogP 6.55
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 17.0
Polar Surface Area 286.21
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 48.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 48.56
Rattus norvegicus
- - - - 27.87-31.93

Cross References

Resources Reference
ChEMBL CHEMBL2262570
PubChem 76323076
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