General Information of the Compound
Compound ID
CP0173805
Compound Name
3-((5-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methyl)benzamide
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Synonyms
3-[[5-(6-Methyl-2-pyridinyl)-4-(6-quinoxalinyl)-1H-imidazol-2-yl]methyl]benzamide
868612-83-3
AKOS032962854
BDBM50252542
Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-
Benzamide, 3-((5-(6-methyl-2-pyridinyl)-4-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-
CHEMBL492634
IN 1130
IN-1130
KB-274188
KW4O83PQ97
MolPort-042-665-839
NCGC00386726-01
SCHEMBL139815
UNII-KW4O83PQ97
ZINC13985930
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Structure
Formula
C25H20N6O
Molecular Weight
420.476
Canonical SMILES
Cc1cccc(n1)-c1nc(Cc2cccc(c2)C(N)=O)[nH]c1-c1ccc2nccnc2c1
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InChI
InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)
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InChIKey
RYKSGWSKILPDDY-UHFFFAOYSA-N
Physicochemical Property
logP
4.08002
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
110.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 11676119
SID: 103051373
ChEMBL ID
CHEMBL492634
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  3
1
IC50 = 17 nM
   TI
   LI
   LO
   TS
2
IC50 = 17.2 nM
   TI
   LI
   LO
   TS
3
IC50 = 36 nM
   TI
   LI
   LO
   TS
CL000150 HaCaT Homo sapiens (Human)  1
1
IC50 = 19.6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 13 nM
Protein ID: PT04556, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000245 4T1 Mus musculus (Mouse)  1
1
IC50 = 44.2 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( IN-1130 )
Drug Name IN-1130
Target(s)
Stress-activated protein kinase 2a (p38 alpha)
Inhibitor
TGF-beta receptor type I (TGFBR1)
Inhibitor