(S)-2-(N-(4-(2-ACETAMIDO-3-OXO-3-(PENTYLAMINO)PROPYL)PHENYL)-1-CARBOXYFORMAMIDO)BENZOIC 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 XNRMCTLEAQZDHZ-FQEVSTJZSA-N
Smiles CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(=O)O)c2ccccc2C(=O)O)NC(=O)C
InChI
InChI=1S/C25H29N3O7/c1-3-4-7-14-26-22(30)20(27-16(2)29)15-17-10-12-18(13-11-17)28(23(31)25(34)35)21-9-6-5-8-19(21)24(32)33/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)(H,34,35)/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H29N3O7
Molecular Weight 483.51
AlogP 2.57
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 153.1
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - 9772.37-9800 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 9772.37-9800 -

Cross References

Resources Reference
ChEMBL CHEMBL2235515
CONTENTS