(S)-2-(4-(2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENOXY)MALONIC 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 GFLFMVSYYFLPFQ-IBGZPJMESA-N
Smiles COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(=O)O)C(=O)O)cc2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36N2O12
Molecular Weight 604.6
AlogP 3.23
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 18.0
Polar Surface Area 207.01
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 3200-3235.94 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 3200-3235.94 -

Cross References

Resources Reference
ChEMBL CHEMBL557758
PDB 941
PubChem 447968
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