(R)-3-(5-(2-ACETAMIDO-3-(4-(1-CARBOXY-N-(2-CARBOXYPHENYL)FORMAMIDO)NAPHTHALEN-1-YL)PROPANAMIDO)PENTYLOXY)-2-NAPHTHOIC 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 URRKGBLRIVECAH-YTTGMZPUSA-N
Smiles CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c3ccccc13)C(=O)NCCCCCOc4cc5ccccc5cc4C(=O)O
InChI
InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H37N3O10
Molecular Weight 719.74
AlogP 4.96
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 199.63
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 53.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 19.95-20 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 19.95-20 -

Cross References

Resources Reference
ChEMBL CHEMBL1230341
PDB 515
PubChem 447410
SureChEMBL SCHEMBL6491893
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