N-{2-[2-(3,4-DIMETHOXY-PHENYL)-ETHYL]-1,3-DIOXO-2,3,3A,4,9,10-HEXAHYDRO-1H-2,9,10A-TRIAZA-CYCLOPENTA[B]FLUOREN-10-YLMETHYL}-2-(4-METHOXY-PHENYL)-ACETAMIDE

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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 ZVRXSAFMIKPNDF-UHFFFAOYSA-N
Smiles COc1ccc(CC(=O)NCC2N3C(Cc4c2[nH]c5ccccc45)C(=O)N(CCc6ccc(OC)c(OC)c6)C3=O)cc1
InChI
InChI=1S/C33H34N4O6/c1-41-22-11-8-20(9-12-22)17-30(38)34-19-27-31-24(23-6-4-5-7-25(23)35-31)18-26-32(39)36(33(40)37(26)27)15-14-21-10-13-28(42-2)29(16-21)43-3/h4-13,16,26-27,35H,14-15,17-19H2,1-3H3,(H,34,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H34N4O6
Molecular Weight 582.65
AlogP 4.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 113.2
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 43.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mycobacterium tuberculosis
- - - - 60

Cross References

Resources Reference
ChEMBL CHEMBL2259930
PubChem 76322868
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