(R)-2-(1-HYDROXY-3-METHYLBUT-2-YLAMINO)-6-[4-(5-PYRIMIDINYL)PHENYLAMINO]-9-ISO-PROPYLPURINE

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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 BOLOCLITWRGHFA-LJQANCHMSA-N
Smiles CC(C)C[C@@H](O)Nc1nc(Nc2ccc(cc2)c3cncnc3)c4ncn(C(C)C)c4n1
InChI
InChI=1S/C23H28N8O/c1-14(2)9-19(32)28-23-29-21(20-22(30-23)31(13-26-20)15(3)4)27-18-7-5-16(6-8-18)17-10-24-12-25-11-17/h5-8,10-15,19,32H,9H2,1-4H3,(H2,27,28,29,30)/t19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28N8O
Molecular Weight 432.52
AlogP 3.84
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 113.67
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

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
- 30 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 20 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- 510 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 10000 - - -
Enzyme Kinase Protein Kinase
- 10000 - - -
Enzyme Kinase Protein kinase regulatory subunit
- 20 - - -
Other cytosolic protein
- 30 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Asteroidea
- 17 - - -
Homo sapiens
- 20-510 - - -
Sus scrofa
- 340-10000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2295954
PubChem 76323974
CONTENTS