(2R,3R)-2,3-DIBENZYLSUCCINIC 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 UUTKSMWBUAJELT-HZPDHXFCSA-N
Smiles OC(=O)[C@H](Cc1ccccc1)[C@@H](Cc2ccccc2)C(=O)O
InChI
InChI=1S/C18H18O4/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18O4
Molecular Weight 298.33
AlogP 3.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 74.6
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pseudomonas aeruginosa
- 209.89 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283144
PubChem 10266691
SureChEMBL SCHEMBL4755513
CONTENTS