N-[(4-METHOXYPHENYL)ACETYL]PHENYLALANYL-4-(1,1-DIOXIDO-4-OXO-1,2,5-THIADIAZOLIDIN-2-YL)-N-PENTYLPHENYLALANINAMIDE

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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 IQAOIVQNYPQVMM-KYJUHHDHSA-N
Smiles CCCCCNC(=O)[C@H](Cc1ccc(cc1)N2CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(OC)cc4
InChI
InChI=1S/C34H41N5O7S/c1-3-4-8-19-35-33(42)29(21-25-11-15-27(16-12-25)39-23-32(41)38-47(39,44)45)37-34(43)30(20-24-9-6-5-7-10-24)36-31(40)22-26-13-17-28(46-2)18-14-26/h5-7,9-18,29-30H,3-4,8,19-23H2,1-2H3,(H,35,42)(H,36,40)(H,37,43)(H,38,41)/t29-,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H41N5O7S
Molecular Weight 663.78
AlogP 3.01
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 171.39
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
- 1499684.84 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1499684.84 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296751
PubChem 58746545
SureChEMBL SCHEMBL5893060
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