(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)BUTOXY)-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 MPOLLKLMUMHCNV-VWLOTQADSA-N
Smiles CCOC(=O)[C@H](CCC(=O)OCCCCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3
InChI
InChI=1S/C34H37N7O11S/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,2,6-7,12,15-19H2,1H3,(H,37,43)(H4,35,36,38,39,44)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H37N7O11S
Molecular Weight 751.76
AlogP 1.51
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 20.0
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 CHEMBL2259763
PubChem 76326420
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