General Information of the Compound
Compound ID
CP0094578
Compound Name
N-[5-(5-fluoro-6-methylpyridin-2-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide
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Structure
Formula
C19H15FN6O
Molecular Weight
362.368
Canonical SMILES
CC(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1
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InChI
InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)
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InChIKey
TYPILNNEZPSNTI-UHFFFAOYSA-N
Physicochemical Property
logP
3.48782
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
96.45
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 25138294
ChEMBL ID
CHEMBL519939
DrugBank ID
DB07152
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: PT01221, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 180 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7.1 nM