Details of the Drug

General Information of Drug (ID: DMJKE4M)

• Drug Name: SB-218655
• Synonyms: 1bmk; 4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1h-imidazol-5-yl]pyrimidin-2-amine; SB-218655; 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE; 165806-51-9; SB 218655; C14316; 4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine; SB5; AC1L1JRC; AC1Q4ON9; SCHEMBL4323457; CHEMBL590753; BDBM15238; CTK4D2173; DTXSID50274456; sb218655; AKOS030547879

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 309.34
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H16FN5
  IUPAC Name: 4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine
  Canonical SMILES: C1CC1CN2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F
  InChI: InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)
  InChIKey: DFEYXQGDDCDXJK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5172
  CAS Number: 165806-51-9
  UNII: R37TCQ1HFT
  DrugBank ID: DB03980
  TTD ID: D02NKV

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 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

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.