(S)-2-(N-(4-(2-ACETAMIDO-3-OXO-3-(PENTYLAMINO)PROPYL)NAPHTHALEN-1-YL)-1-CARBOXYFORMAMIDO)BENZOIC ACID

/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 UESXELNYBIOROE-QHCPKHFHSA-N
Smiles CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c3ccccc13)NC(=O)C
InChI
InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H31N3O7
Molecular Weight 533.57
AlogP 3.48
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 153.11
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 1096.48-1100 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1096.48-1100 -

Cross References

Resources Reference
ChEMBL CHEMBL1230658
PDB 989
PubChem 447392
CONTENTS