(3R,4R)-1-(6-(3-(METHYLSULFONYL)PHENYL)PYRIMIDIN-4-YL)-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE

/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 GOBIXGZJSMAOFV-QRWLVFNGSA-N
Smiles CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F
InChI
InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21F3N4O2S
Molecular Weight 462.49
AlogP 3.85
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 97.56
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- - - 4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 4 -

Cross References

Resources Reference
ChEMBL CHEMBL1234200
PDB MA9
PubChem 16058650
CONTENTS