General Information of the Compound
Compound ID
CP0091819
Compound Name
5,5-dimethyl-1-((2-(methylamino)pyridin-4-yl)methyl)-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
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Structure
Formula
C19H19F3N4O2S
Molecular Weight
424.448
Canonical SMILES
CNc1cc(CN2C(=O)N(C(=O)C2(C)C)c2ccc(SC(F)(F)F)cc2)ccn1
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InChI
InChI=1S/C19H19F3N4O2S/c1-18(2)16(27)26(13-4-6-14(7-5-13)29-19(20,21)22)17(28)25(18)11-12-8-9-24-15(10-12)23-3/h4-10H,11H2,1-3H3,(H,23,24)
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InChIKey
JCQXXRQZZUXOPX-UHFFFAOYSA-N
Physicochemical Property
logP
4.4826
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
65.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 54586292
ChEMBL ID
CHEMBL1762176
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: PT01104, Insulin-like growth factor 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 43 nM
   TI
   LI
   LO
   TS
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 202 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 369.67 nM