(S)-4-(5-(4-(4-(2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL)BENZAMIDO)-5-ETHOXY-5-OXOPENTANOYLOXY)PENTYLOXY)-3-(PHENYLSULFONYL)-1,2,5-OXADIAZOLE 2-OXIDE

/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 GLOBVWXUVXQARP-SANMLTNESA-N
Smiles CCOC(=O)[C@H](CCC(=O)OCCCCCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3
InChI
InChI=1S/C35H39N7O11S/c1-2-50-34(46)26(38-30(44)23-14-11-22(12-15-23)13-16-24-21-37-29-28(24)31(45)40-35(36)39-29)17-18-27(43)51-19-7-4-8-20-52-32-33(42(47)53-41-32)54(48,49)25-9-5-3-6-10-25/h3,5-6,9-12,14-15,21,26H,2,4,7-8,13,16-20H2,1H3,(H,38,44)(H4,36,37,39,40,45)/t26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H39N7O11S
Molecular Weight 765.79
AlogP 1.97
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 21.0
Polar Surface Area 268.2
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 50-50

Cross References

Resources Reference
ChEMBL CHEMBL2259765
PubChem 44552466
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