(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5-NITRO-2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-9H-PURIN-9-YL)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 BLJIHDOJSGZOBR-XTMLTMLVSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCc5cc(ccc45)[N+](=O)[O-])ncnc23
InChI
InChI=1S/C19H20N6O6/c26-6-13-15(27)16(28)19(31-13)24-8-22-14-17(20-7-21-18(14)24)23-12-4-1-9-5-10(25(29)30)2-3-11(9)12/h2-3,5,7-8,12-13,15-16,19,26-28H,1,4,6H2,(H,20,21,23)/t12?,13-,15-,16-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N6O6
Molecular Weight 428.4
AlogP 0.71
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 171.37
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 24694486.51 -

Cross References

Resources Reference
ChEMBL CHEMBL2235999
PubChem 76333409
CONTENTS