(2S)-3-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-4-YL)PHENYL]-2-[((2S)-2-{[(4-METHOXYPHENYL)ACETYL]AMINO}-3-PHENYLPROPANOYL)AMINO]-N-PENTYLPROPANAMIDE

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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 PRSOVSXLJYVMQB-CONSDPRKSA-N
Smiles CCCCCNC(=O)[C@H](Cc1ccc(cc1)C2=CS(=O)(=O)NC2=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(OC)cc4
InChI
InChI=1S/C35H40N4O7S/c1-3-4-8-19-36-34(42)30(21-25-11-15-27(16-12-25)29-23-47(44,45)39-33(29)41)38-35(43)31(20-24-9-6-5-7-10-24)37-32(40)22-26-13-17-28(46-2)18-14-26/h5-7,9-18,23,30-31H,3-4,8,19-22H2,1-2H3,(H,36,42)(H,37,40)(H,38,43)(H,39,41)/t30-,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H40N4O7S
Molecular Weight 660.78
AlogP 3.47
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 168.14
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 47.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 5997910.76 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5997910.76 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296750
PubChem 58746871
SureChEMBL SCHEMBL5893578
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