(2S,3S)-2-(BENZO[D][1,3]DIOXOL-5-YLMETHYL)-3-BENZYLSUCCINIC 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 ASEJDWRSZYAIOT-GJZGRUSLSA-N
Smiles OC(=O)[C@@H](Cc1ccccc1)[C@H](Cc2ccc3OCOc3c2)C(=O)O
InChI
InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18O6
Molecular Weight 342.34
AlogP 3.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 93.06
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pseudomonas aeruginosa
- 3.7 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1231535
PDB BYS
PubChem 5496627
CONTENTS