N1(4-METHOXY PHENYL)N3{4[2-HYDROXY-3(5-CARBETHOXY,6-METHYL-2-THIO-4(2NITRO-HENYL)1,2,3,4-TETRAHYDROPYRIMIDINE-1-YL)PROPOXY]BENZYLIDENE}THIOUREA

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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 NOPLNLQHOOTDBL-ATZGPIRCSA-N
Smiles CCOC(=O)C1=C(C)N(CC(O)COc2ccc(\C=N\C(=S)Nc3ccccc3OC)cc2)C(=S)NC1c4ccccc4[N+](=O)[O-]
InChI
InChI=1S/C32H33N5O7S2/c1-4-43-30(39)28-20(2)36(32(46)35-29(28)24-9-5-7-11-26(24)37(40)41)18-22(38)19-44-23-15-13-21(14-16-23)17-33-31(45)34-25-10-6-8-12-27(25)42-3/h5-17,22,29,38H,4,18-19H2,1-3H3,(H,34,45)(H,35,46)/b33-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H33N5O7S2
Molecular Weight 663.76
AlogP 6.99
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 214.65
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hoplobatrachus tigerinus
- - - - 20-38

Cross References

Resources Reference
ChEMBL CHEMBL2262340
PubChem 76326623
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