General Information of the Compound
Compound ID
CP0513505
Compound Name
US10028961, Compound 7
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Structure
Formula
C19H23F3N6
Molecular Weight
392.429
Canonical SMILES
FC(F)(F)c1cccc(n1)-c1nc(NCC2CCC2)nc(NCC2CCC2)n1
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InChI
InChI=1S/C19H23F3N6/c20-19(21,22)15-9-3-8-14(25-15)16-26-17(23-10-12-4-1-5-12)28-18(27-16)24-11-13-6-2-7-13/h3,8-9,12-13H,1-2,4-7,10-11H2,(H2,23,24,26,27,28)
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InChIKey
VPNNRJRDRDIMTN-UHFFFAOYSA-N
Physicochemical Property
logP
4.3764
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
75.62
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 90466271
ChEMBL ID
CHEMBL4287094
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03648, Isocitrate dehydrogenase [NADP], mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 < 50 nM
   TI
   LI
   LO
   TS