General Information of the Compound
Compound ID
CP0946016
Compound Name
US9187424, 242
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Structure
Formula
C23H16F9N5O3
Molecular Weight
581.395
Canonical SMILES
O=C1NC(c2ccc(OCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccc(OC(F)(F)F)cc2)=C1c1nn[nH]n1
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InChI
InChI=1S/C23H16F9N5O3/c24-21(25,26)9-10-39-14-7-3-13(4-8-14)20(22(27,28)29)11-16(17(19(38)33-20)18-34-36-37-35-18)12-1-5-15(6-2-12)40-23(30,31)32/h1-8H,9-11H2,(H,33,38)(H,34,35,36,37)
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InChIKey
UJVPZRPNVXQKPV-UHFFFAOYSA-N
Physicochemical Property
logP
5.318
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
102.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 122362854
ChEMBL ID
CHEMBL3903041
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: PT03938, Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 44 nM
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