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

/static/temp/default.svg Search structure
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 RIDRKEKFAXCXMM-SEQHXNGFSA-N
Smiles CCOc1cccc2C(CCCc12)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O
InChI
InChI=1S/C22H27N5O5/c1-2-31-15-8-4-5-12-13(15)6-3-7-14(12)26-20-17-21(24-10-23-20)27(11-25-17)22-19(30)18(29)16(9-28)32-22/h4-5,8,10-11,14,16,18-19,22,28-30H,2-3,6-7,9H2,1H3,(H,23,24,26)/t14?,16-,18-,19-,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27N5O5
Molecular Weight 441.48
AlogP 1.61
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 134.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 24277278.48 -

Cross References

Resources Reference
ChEMBL CHEMBL2235583
PubChem 76322517
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