(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(4-BROMOPHENETHYL)-3-(4-CHLOROPHENYL)UREIDO)-3-METHYLBUTANAMIDE

/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 CWXFPNLOUMAWNX-OJTRLUNJSA-N
Smiles CO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)N(CCc3ccc(Br)cc3)C(=O)Nc4ccc(Cl)cc4
InChI
InChI=1S/C31H40BrClN4O7/c1-17(2)24(28(39)36-22(16-23(34)38)25-26(41-5)27-29(42-25)44-31(3,4)43-27)37(15-14-18-6-8-19(32)9-7-18)30(40)35-21-12-10-20(33)11-13-21/h6-13,17,22,24-27,29H,14-16H2,1-5H3,(H2,34,38)(H,35,40)(H,36,39)/t22-,24-,25-,26+,27-,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H40BrClN4O7
Molecular Weight 696.03
AlogP 3.49
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 141.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 27
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 27

Cross References

Resources Reference
ChEMBL CHEMBL2263450
PubChem 76312297
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