(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-PROPIONAMIDOPROPANETHIOATE

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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 QDVOCQWROGVRNS-JKSUJKDBSA-N
Smiles CCC(=O)N[C@H](C)C(=O)S[C@@H](C)Cc1ccc(cc1)c2ccccc2
InChI
InChI=1S/C21H25NO2S/c1-4-20(23)22-16(3)21(24)25-15(2)14-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,15-16H,4,14H2,1-3H3,(H,22,23)/t15-,16+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25NO2S
Molecular Weight 355.49
AlogP 4.59
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 71.47
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pseudomonas aeruginosa
- 9506.05 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283013
PubChem 76312751
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