N-(5-AMINOPENTANE-2YL)-2,6-DIMETHOXY-4-METHYL-5-(2-(TRIFLUOROMETHYL)CYCLOHEXYLOXY)QUINOLIN-8-AMINE

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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 DANVDBHAJGECBA-UHFFFAOYSA-N
Smiles COc1cc(C)c2c(OC3CCCCC3C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1
InChI
InChI=1S/C24H34F3N3O3/c1-14-12-20(32-4)30-22-17(29-15(2)8-7-11-28)13-19(31-3)23(21(14)22)33-18-10-6-5-9-16(18)24(25,26)27/h12-13,15-16,18,29H,5-11,28H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H34F3N3O3
Molecular Weight 469.54
AlogP 5.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 78.63
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 711 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pneumocystis carinii
- 711 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2282812
PubChem 76309059
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