({4-[(S)-2-((S)-2-ACETYLAMINO-3-PHENYL-PROPIONYLAMINO)-2-CARBAMOYL-ETHYL]-PHENYL}-DIFLUORO-METHYL)-PHOSPHONIC 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 KPMMESISHWWXNM-ROUUACIJSA-N
Smiles CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N
InChI
InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24F2N3O6P
Molecular Weight 483.4
AlogP 1.52
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 168.63
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 1749846.69 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1749846.69 - - -

Cross References

Resources Reference
ChEMBL CHEMBL196526
PDB DFM
PubChem 9547919
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