N-[(1S)-2-({(1S)-2-AMINO-1-[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)BENZYL]-2-OXOETHYL}AMINO)-1-BENZYL-2-OXOETHYL]BENZAMIDE

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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 ZOYUCSRRBUKHMG-GOTSBHOMSA-N
Smiles NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4
InChI
InChI=1S/C28H26N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,17,22-23H,15-16H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N4O6S
Molecular Weight 546.59
AlogP 1.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 172.91
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 1798870.92 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1798870.92 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2297018
PubChem 58746662
SureChEMBL SCHEMBL5893135
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