3-(N-(4-(2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-(3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY)BUTYLAMINO)-3-OXOPROPYL)PHENYL)-1-CARBOXYFORMAMIDO)-2-PHENYLPROPANOIC 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 SANMLOZPJODERW-UHFFFAOYSA-N
Smiles COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc2ccc(cc2)N(CC(C(=O)O)c3ccccc3)C(=O)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H43N3O12/c1-37(2,3)52-36(49)39-27(31(42)38-19-8-9-20-51-29-14-10-13-28(41)30(29)35(48)50-4)21-23-15-17-25(18-16-23)40(32(43)34(46)47)22-26(33(44)45)24-11-6-5-7-12-24/h5-7,10-18,26-27,41H,8-9,19-22H2,1-4H3,(H,38,42)(H,39,49)(H,44,45)(H,46,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H43N3O12
Molecular Weight 721.75
AlogP 4.26
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 20.0
Polar Surface Area 218.09
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 52.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 15135.61-15200 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 15135.61-15200 -

Cross References

Resources Reference
ChEMBL CHEMBL2235929
PubChem 70036109
SureChEMBL SCHEMBL7254523
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