(R)-2-AMINO-3-PHENYL-N-(THIAZOL-2-YL)PROPANAMIDE

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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 VMIAFWZMECVHJN-SNVBAGLBSA-N
Smiles N[C@H](Cc1ccccc1)C(=O)Nc2nccs2
InChI
InChI=1S/C12H13N3OS/c13-10(8-9-4-2-1-3-5-9)11(16)15-12-14-6-7-17-12/h1-7,10H,8,13H2,(H,14,15,16)/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13N3OS
Molecular Weight 247.32
AlogP 1.03
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 96.25
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 16120-17420 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261399
PubChem 28200903
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