(2R,3R,4S,5R)-2-(6-(5,6-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL

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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 LWFNPZTWTORIMW-VFEVTHQJSA-N
Smiles COc1cc2CCC(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c2cc1OC
InChI
InChI=1S/C21H25N5O6/c1-30-13-5-10-3-4-12(11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t12?,15-,17-,18-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25N5O6
Molecular Weight 443.45
AlogP 0.79
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 144.01
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 8697611.4 -

Cross References

Resources Reference
ChEMBL CHEMBL2235601
PubChem 70491646
SureChEMBL SCHEMBL11013482
CONTENTS