(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5,6,7-TRIMETHOXY-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 WSJZOIUYKXZXDC-XLWGYRBHSA-N
Smiles COc1cc2CCC(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c2c(OC)c1OC
InChI
InChI=1S/C22H27N5O7/c1-31-12-6-10-4-5-11(14(10)19(33-3)18(12)32-2)26-20-15-21(24-8-23-20)27(9-25-15)22-17(30)16(29)13(7-28)34-22/h6,8-9,11,13,16-17,22,28-30H,4-5,7H2,1-3H3,(H,23,24,26)/t11?,13-,16-,17-,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27N5O7
Molecular Weight 473.48
AlogP 0.77
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 153.23
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 655843.17 -

Cross References

Resources Reference
ChEMBL CHEMBL2235602
PubChem 76333376
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