(R)-S-((S)-1-(BIPHENYL-4-YL)PROPAN-2-YL)2-(2-BENZAMIDOACETAMIDO)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 ARJPYECHSRSYJH-VQTJNVASSA-N
Smiles C[C@@H](Cc1ccc(cc1)c2ccccc2)SC(=O)[C@@H](C)NC(=O)CNC(=O)c3ccccc3
InChI
InChI=1S/C27H28N2O3S/c1-19(17-21-13-15-23(16-14-21)22-9-5-3-6-10-22)33-27(32)20(2)29-25(30)18-28-26(31)24-11-7-4-8-12-24/h3-16,19-20H,17-18H2,1-2H3,(H,28,31)(H,29,30)/t19-,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28N2O3S
Molecular Weight 460.59
AlogP 4.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 100.57
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pseudomonas aeruginosa
- 50003.45 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283135
PubChem 76330894
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