General Information of the Compound
Compound ID
CP0195065
Compound Name
(R)-N-(1-oxo-1-((3-(1-phenylcyclopropyl)-3H-imidazo[4,5-b]pyridin-2-yl)methylamino)-3-(2-(trifluoromethyl)phenyl)propan-2-yl)-1-(trifluoromethyl)cyclopropanecarboxamide
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Structure
Formula
C31H27F6N5O2
Molecular Weight
615.578
Canonical SMILES
FC(F)(F)c1ccccc1C[C@@H](NC(=O)C1(CC1)C(F)(F)F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
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InChI
InChI=1S/C31H27F6N5O2/c32-30(33,34)21-10-5-4-7-19(21)17-23(41-27(44)28(12-13-28)31(35,36)37)26(43)39-18-24-40-22-11-6-16-38-25(22)42(24)29(14-15-29)20-8-2-1-3-9-20/h1-11,16,23H,12-15,17-18H2,(H,39,43)(H,41,44)/t23-/m1/s1
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InChIKey
TZRWXVQERJBYNA-HSZRJFAPSA-N
Physicochemical Property
logP
5.6737
Rotatable Bonds
9
Heavy Atom Count
44
Polar Areas
88.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
44

"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: 44447277
ChEMBL ID
CHEMBL400261
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: PT02752, Sodium channel protein type 10 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1782 nM
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Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 261 nM
   TI
   LI
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   TS