(S)-5-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)-4-(1-(4-BROMOPHENETHYL)-3-(4-CHLOROPHENYL)UREIDO)-5-OXOPENTANOIC 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 LSADRTAEMGSUSY-GTVVHJDJSA-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](CCC(=O)O)N(CCc3ccc(Br)cc3)C(=O)Nc4ccc(Cl)cc4
InChI
InChI=1S/C31H38BrClN4O9/c1-31(2)45-27-26(43-3)25(44-29(27)46-31)21(16-23(34)38)36-28(41)22(12-13-24(39)40)37(15-14-17-4-6-18(32)7-5-17)30(42)35-20-10-8-19(33)9-11-20/h4-11,21-22,25-27,29H,12-16H2,1-3H3,(H2,34,38)(H,35,42)(H,36,41)(H,39,40)/t21-,22-,25-,26+,27-,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H38BrClN4O9
Molecular Weight 726.01
AlogP 2.35
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 178.74
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 21

Cross References

Resources Reference
ChEMBL CHEMBL2263215
PubChem 76326691
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