4-(3-(4-(3-(5-(ETHOXYCARBONYL)-6-METHYL-4-(3-NITROPHENYL)-2-THIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2-HYDROXYPROPOXY)BENZYLIDENE)THIOUREIDO)BENZOIC ACID

/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 NQQANSRZJGSUNA-MHDJOFBISA-N
Smiles CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\C=N\C(=S)Nc3ccc(cc3)C(=O)O)cc2)C(=S)NC1c4cccc(c4)[N+](=O)[O-]
InChI
InChI=1S/C32H31N5O8S2/c1-3-44-30(41)27-19(2)36(32(47)35-28(27)22-5-4-6-24(15-22)37(42)43)17-25(38)18-45-26-13-7-20(8-14-26)16-33-31(46)34-23-11-9-21(10-12-23)29(39)40/h4-16,25,28,38H,3,17-18H2,1-2H3,(H,34,46)(H,35,47)(H,39,40)/b33-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H31N5O8S2
Molecular Weight 677.75
AlogP 6.63
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 242.72
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 47.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hoplobatrachus tigerinus
- - - - 5-30

Cross References

Resources Reference
ChEMBL CHEMBL2262564
PubChem 76330306
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