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
Logarithm of the Partition Coefficient (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.