ETHYL 3-(3-BENZOYLTHIOUREIDO)-3-((3AS,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANOATE

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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 PGZAEDVIVLBVDR-CTMUIMBSSA-N
Smiles CCOC(=O)CC(NC(=S)NC(=O)c1ccccc1)C2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc4ccccc4
InChI
InChI=1S/C27H32N2O7S/c1-4-32-20(30)15-19(28-26(37)29-24(31)18-13-9-6-10-14-18)21-22(33-16-17-11-7-5-8-12-17)23-25(34-21)36-27(2,3)35-23/h5-14,19,21-23,25H,4,15-16H2,1-3H3,(H2,28,29,31,37)/t19?,21?,22-,23+,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N2O7S
Molecular Weight 528.62
AlogP 3.33
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 136.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mycobacterium tuberculosis
- 4000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259938
PubChem 24825643
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