4-(3-(5-(N-BENZYLSULFAMOYL)NAPHTHALEN-1-YLAMINO)-3-OXOPROP-1-ENYL)-1,2-PHENYLENE DIACETATE

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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 MDZCEQXYOHTFBT-BMRADRMJSA-N
Smiles CC(=O)Oc1ccc(\C=C\C(=O)Nc2cccc3c(cccc23)S(=O)(=O)NCc4ccccc4)cc1OC(=O)C
InChI
InChI=1S/C30H26N2O7S/c1-20(33)38-27-16-14-22(18-28(27)39-21(2)34)15-17-30(35)32-26-12-6-11-25-24(26)10-7-13-29(25)40(36,37)31-19-23-8-4-3-5-9-23/h3-18,31H,19H2,1-2H3,(H,32,35)/b17-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26N2O7S
Molecular Weight 558.6
AlogP 4.02
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 136.24
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
- 81959632.05 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261661
PubChem 6478638
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