General Information of the Compound
Compound ID
CP0211545
Compound Name
(R)-N-(1-((3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)methylamino)-1-oxo-3-(2-(trifluoromethyl)phenyl)propan-2-yl)-2-(trifluoromethoxy)benzamide
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Structure
Formula
C32H25F6N5O3
Molecular Weight
641.572
Canonical SMILES
FC(F)(F)Oc1ccccc1C(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
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InChI
InChI=1S/C32H25F6N5O3/c33-31(34,35)23-13-6-4-11-21(23)17-25(42-29(44)22-12-5-7-15-26(22)46-32(36,37)38)30(45)40-18-27-41-24-14-8-16-39-28(24)43(27)19-20-9-2-1-3-10-20/h1-16,25H,17-19H2,(H,40,45)(H,42,44)/t25-/m1/s1
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InChIKey
CNJHIRPGEOQTTC-RUZDIDTESA-N
Physicochemical Property
logP
6.0545
Rotatable Bonds
10
Heavy Atom Count
46
Polar Areas
98.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
46

"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: 44447273
ChEMBL ID
CHEMBL253659
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 = 230 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 = 129 nM
   TI
   LI
   LO
   TS