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

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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 ZAHOEXCTCDRVBU-VWLOTQADSA-N
Smiles CCOC(=O)[C@H](CCC(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3
InChI
InChI=1S/C34H33N7O11S/c1-2-49-33(45)25(37-29(43)22-13-10-21(11-14-22)12-15-23-20-36-28-27(23)30(44)39-34(35)38-28)16-17-26(42)50-18-6-7-19-51-31-32(41(46)52-40-31)53(47,48)24-8-4-3-5-9-24/h3-5,8-11,13-14,20,25H,2,12,15-19H2,1H3,(H,37,43)(H4,35,36,38,39,44)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H33N7O11S
Molecular Weight 747.73
AlogP 1.46
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 19.0
Polar Surface Area 268.2
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 53.0

Pharmacology

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

Cross References

Resources Reference
ChEMBL CHEMBL2259764
PubChem 76333684
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