Details of the Drug

General Information of Drug (ID: DMMS6D3)

Drug Name
IN-1166
Synonyms UNII-86NAB50A9A; IN-1166; CHEMBL387748; 86NAB50A9A; SCHEMBL373674; BDBM50214857; Benzonitrile, 3-(((5-(6-methyl-2-pyridinyl)-4-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)amino)-; 945244-71-3
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 417.5
Topological Polar Surface Area (xlogp) 3.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H19N7
IUPAC Name
3-[[5-(6-methylpyridin-2-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methylamino]benzonitrile
Canonical SMILES
CC1=NC(=CC=C1)C2=C(N=C(N2)CNC3=CC=CC(=C3)C#N)C4=CC5=NC=CN=C5C=C4
InChI
InChI=1S/C25H19N7/c1-16-4-2-7-21(30-16)25-24(18-8-9-20-22(13-18)28-11-10-27-20)31-23(32-25)15-29-19-6-3-5-17(12-19)14-26/h2-13,29H,15H2,1H3,(H,31,32)
InChIKey
SVFWZNDJPVECNU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16654987
CAS Number
945244-71-3
TTD ID
D0H6ZP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
JNK2 messenger RNA (JNK2 mRNA) TT3IVG2 MK09_HUMAN Inhibitor [2]
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_HUMAN Inhibitor [1]
TGF-beta receptor type I (TGFBR1) TTP4520 TGFR1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Stress-activated protein kinase 2a (p38 alpha) DTT MAPK14 7.98E-04 1.33 2.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological evaluation of trisubstituted imidazole derivatives as inhibitors of p38alpha mitogen-activated protein kinase. Bioorg Med Chem Lett. 2008 Jul 15;18(14):4006-10.
2 Synthesis and biological evaluation of 4(5)-(6-alkylpyridin-2-yl)imidazoles as transforming growth factor-beta type 1 receptor kinase inhibitors. J Med Chem. 2007 Jun 28;50(13):3143-7.
3 Aminopyridine-based c-Jun N-terminal kinase inhibitors with cellular activity and minimal cross-kinase activity. J Med Chem. 2006 Jun 15;49(12):3563-80.
4 The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.
5 Discovery of potent and selective covalent inhibitors of JNK. Chem Biol. 2012 Jan 27;19(1):140-54.
6 N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3. Bioorg Med Chem Lett. 2007 Mar 1;17(5):1296-301.
7 US patent application no. 7,425,545, Modulation of C-reactive protein expression.
8 Cardiac Safety of TGF-beta Receptor I Kinase Inhibitor LY2157299 Monohydrate in Cancer Patients in a First-in-Human Dose Study. Cardiovasc Toxicol. 2015 Oct;15(4):309-23.
9 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
10 Development of TGF-beta signalling inhibitors for cancer therapy. Nat Rev Drug Discov. 2004 Dec;3(12):1011-22.
11 Clinical pipeline report, company report or official report of Sumitomo Dainippon Pharma.
12 Novel potent inhibitor of Bcr-Abl mutated imatinib resistant chronic myeloid leukemia cell lines. Cancer Research. 06/2012; 72(8 Supplement):1822-1822.
13 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
14 Targeting the TGF pathway for cancer therapy. Pharmacol Ther. 2015 Mar;147:22-31.
15 Pyrazolone based TGFbetaR1 kinase inhibitors. Bioorg Med Chem Lett. 2010 Jan 1;20(1):326-9.
16 TGF-beta type I receptor kinase inhibitor down-regulates rheumatoid synoviocytes and prevents the arthritis induced by type II collagen antibody. Int Immunol. 2007 Feb;19(2):117-26.
17 US patent application no. 2013,0028,978, Compositions and methods for wound treatment.
18 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
19 Efficacy, pharmacodynamics, and safety of VX-702, a novel p38 MAPK inhibitor, in rheumatoid arthritis: results of two randomized, double-blind, placebo-controlled clinical studies. Arthritis Rheum. 2009 May;60(5):1232-41.
20 Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
21 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.