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

/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 QBATVDUEFUNXGP-ZEQRLZLVSA-N
Smiles NC(=O)[C@H](Cc1ccc(cc1)C2=CC(=O)NS2(=O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc4ccc(cc4)C(F)(F)F
InChI
InChI=1S/C30H27F3N4O6S/c31-30(32,33)22-12-8-20(9-13-22)16-26(38)35-24(15-18-4-2-1-3-5-18)29(41)36-23(28(34)40)14-19-6-10-21(11-7-19)25-17-27(39)37-44(25,42)43/h1-13,17,23-24H,14-16H2,(H2,34,40)(H,35,38)(H,36,41)(H,37,39)/t23-,24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H27F3N4O6S
Molecular Weight 628.62
AlogP 2.71
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 172.91
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 1399587.32 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1399587.32 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2295854
PubChem 58746729
SureChEMBL SCHEMBL5893062
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