4-(4-AMINO-6-ETHOXY-5-FORMYLPYRIMIDIN-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 AHWMQFPWQLNDNV-UHFFFAOYSA-N
Smiles CCOc1nc(Nc2ccc(cc2)S(=O)(=O)N)nc(N)c1C=O
InChI
InChI=1S/C13H15N5O4S/c1-2-22-12-10(7-19)11(14)17-13(18-12)16-8-3-5-9(6-4-8)23(15,20)21/h3-7H,2H2,1H3,(H2,15,20,21)(H3,14,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15N5O4S
Molecular Weight 337.35
AlogP 1.25
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 158.66
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

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
- 49 - - -
Other cytosolic protein
- 49 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 49 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296289
PubChem 46222324
CONTENTS