General Information of the Compound
Compound ID
CP0109894
Compound Name
N-[6-amino-5-[2-(trifluoromethoxy)phenyl]pyridin-2-yl]-3-methyl-1,2-oxazole-4-carboxamide
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Structure
Formula
C17H13F3N4O3
Molecular Weight
378.31
Canonical SMILES
Cc1nocc1C(=O)Nc1ccc(c(N)n1)-c1ccccc1OC(F)(F)F
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InChI
InChI=1S/C17H13F3N4O3/c1-9-12(8-26-24-9)16(25)23-14-7-6-11(15(21)22-14)10-4-2-3-5-13(10)27-17(18,19)20/h2-8H,1H3,(H3,21,22,23,25)
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InChIKey
LJBDZHNZGFGQNL-UHFFFAOYSA-N
Physicochemical Property
logP
3.77812
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
103.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 25159060
SID: 57253176
ChEMBL ID
CHEMBL2324355
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)  2
1
IC50 = 260 nM
   TI
   LI
   LO
   TS
2
IC50 = 530 nM
   TI
   LI
   LO
   TS
Protein ID: PT03022, Sodium channel protein type 2 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03042, Sodium channel protein type 3 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 12000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 10000 nM
   TI
   LI
   LO
   TS