(3S)-4-(3-AMINO-1-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYLAMINO)-3-(3-BENZYL-1-(4-METHOXYPHENYL)UREIDO)-4-OXOBUTANOIC ACID

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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 FBIWFIVFOVKIFF-NBSCZMAASA-N
Smiles CO[C@@H]1C(O[C@H]2OC(C)(C)O[C@@H]12)C(CC(=O)N)NC(=O)[C@H](CC(=O)O)N(C(=O)NCc3ccccc3)c4ccc(OC)cc4
InChI
InChI=1S/C30H38N4O10/c1-30(2)43-26-25(41-4)24(42-28(26)44-30)20(14-22(31)35)33-27(38)21(15-23(36)37)34(18-10-12-19(40-3)13-11-18)29(39)32-16-17-8-6-5-7-9-17/h5-13,20-21,24-26,28H,14-16H2,1-4H3,(H2,31,35)(H,32,39)(H,33,38)(H,36,37)/t20?,21-,24?,25+,26-,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H38N4O10
Molecular Weight 614.64
AlogP 0.27
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 187.98
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 96

Cross References

Resources Reference
ChEMBL CHEMBL2260134
PubChem 76330073
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