(R)-2-((2-(3-AMINOPIPERIDIN-1-YL)-4-OXOQUINAZOLIN-3(4H)-YL)METHYL)BENZONITRILE

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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 OYNURZXTLNNKAP-QGZVFWFLSA-N
Smiles N[C@@H]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N
InChI
InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N5O
Molecular Weight 359.42
AlogP 2.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 85.72
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 13 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 13 - - -

Cross References

Resources Reference
ChEMBL CHEMBL227954
PDB SY1
PubChem 23647311
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