4-(4-AMINO-6-(CYCLOHEXYLMETHOXY)PYRIMIDIN-2-YLAMINO)BENZENESULFONAMIDE

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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 ALNJIRVGTQKZMG-UHFFFAOYSA-N
Smiles Nc1cc(OCC2CCCCC2)nc(Nc3ccc(cc3)S(=O)(=O)N)n1
InChI
InChI=1S/C17H23N5O3S/c18-15-10-16(25-11-12-4-2-1-3-5-12)22-17(21-15)20-13-6-8-14(9-7-13)26(19,23)24/h6-10,12H,1-5,11H2,(H2,19,23,24)(H3,18,20,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H23N5O3S
Molecular Weight 377.46
AlogP 3.33
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 141.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 2930 - - -
Other cytosolic protein
- 2930 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2930 - - -

Cross References

Resources Reference
ChEMBL CHEMBL104467
PubChem 5329599
SureChEMBL SCHEMBL3206747
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