(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-NAPHTHAMIDO)PROPANETHIOATE

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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 IPHHXOATUSFRQT-LEWJYISDSA-N
Smiles C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)c3ccc4ccccc4c3
InChI
InChI=1S/C29H27NO2S/c1-20(18-22-12-14-25(15-13-22)23-8-4-3-5-9-23)33-29(32)21(2)30-28(31)27-17-16-24-10-6-7-11-26(24)19-27/h3-17,19-21H,18H2,1-2H3,(H,30,31)/t20-,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27NO2S
Molecular Weight 453.6
AlogP 6.5
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 4.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pseudomonas aeruginosa
- 17988.71 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283010
PubChem 76309073
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