Details of the Drug

General Information of Drug (ID: DMOH9TA)

Drug Name
SB-216995
Synonyms
PYRIDINYLIMIDAZOLE; CHEMBL96741; sb216995; 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1h-imidazol-5-yl]pyridine; 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE; SB6; 4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine; 1bl6; SB-216995; AC1L1JR9; SCHEMBL4915662; CTK7C0283; BDBM15237; ZINC2047872; DB08522; SB216995; PYRIDINYLIMIDAZOLE
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) 293.3
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H16FN3
IUPAC Name
4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine
Canonical SMILES
C1CC1CN2C=NC(=C2C3=CC=NC=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2
InChIKey
ROKOFZNQCIIJMI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5171
DrugBank ID
DB08522
TTD ID
D0E4LU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_HUMAN Inhibitor [1]
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 In silico search for multi-target anti-inflammatories in Chinese herbs and formulas. Bioorg Med Chem. 2010 Mar 15;18(6):2204-2218.