(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(5-(PENTYLOXY)-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 OWQWQBMVZOWMLP-RDNHWZOISA-N
Smiles CCCCCOc1ccc2C(CCc2c1)Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O
InChI
InChI=1S/C24H31N5O5/c1-2-3-4-9-33-15-6-7-16-14(10-15)5-8-17(16)28-22-19-23(26-12-25-22)29(13-27-19)24-21(32)20(31)18(11-30)34-24/h6-7,10,12-13,17-18,20-21,24,30-32H,2-5,8-9,11H2,1H3,(H,25,26,28)/t17?,18-,20-,21-,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H31N5O5
Molecular Weight 469.53
AlogP 2.59
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 134.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 9616122.78 -

Cross References

Resources Reference
ChEMBL CHEMBL2235610
PubChem 76329710
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