ETHYL 3-(1-BENZYL-3-(4-CHLOROPHENYL)UREIDO)-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 GYBYBJSCUCTPDL-WXVDCZAISA-N
Smiles CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc3ccccc3)N(Cc4ccccc4)C(=O)Nc5ccc(Cl)cc5
InChI
InChI=1S/C33H37ClN2O7/c1-4-39-27(37)19-26(36(20-22-11-7-5-8-12-22)32(38)35-25-17-15-24(34)16-18-25)28-29(40-21-23-13-9-6-10-14-23)30-31(41-28)43-33(2,3)42-30/h5-18,26,28-31H,4,19-21H2,1-3H3,(H,35,38)/t26?,28?,29-,30+,31+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H37ClN2O7
Molecular Weight 609.11
AlogP 4.82
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 95.56
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mycobacterium tuberculosis
- 9650 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2259941
PubChem 24825642
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