(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-((6,7,8,9-TETRAHYDRO-5H-BENZO[7]ANNULEN-5-YL)METHYLAMINO)-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 UXTNOAZIQFOQSU-SEQHXNGFSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC4CCCCc5ccccc45)ncnc23
InChI
InChI=1S/C22H27N5O4/c28-10-16-18(29)19(30)22(31-16)27-12-26-17-20(24-11-25-21(17)27)23-9-14-7-2-1-5-13-6-3-4-8-15(13)14/h3-4,6,8,11-12,14,16,18-19,22,28-30H,1-2,5,7,9-10H2,(H,23,24,25)/t14?,16-,18-,19-,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27N5O4
Molecular Weight 425.48
AlogP 1.93
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 125.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 8476176.67 -

Cross References

Resources Reference
ChEMBL CHEMBL2235593
PubChem 14348716
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