Details of the Drug

General Information of Drug (ID: DMSC7TN)

• Drug Name: Rimacalib
• Synonyms: SMP-114

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 394.4
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C22H23FN4O2
  IUPAC Name: N'-[3-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
  Canonical SMILES: C[C@@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=NOC(=C3)/N=C(\\N)/N4CCOCC4
  InChI: InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1
  InChIKey: MYTIJGWONQOOLC-HNNXBMFYSA-N
• Cross-matching ID:
  PubChem CID: 9800765
  CAS Number: 215174-50-8
  DrugBank ID: DB12571
  TTD ID: D06PHH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CaM-kinase II (CAMK2)	TTFYL58	KCC2A_HUMAN ; KCC2B_HUMAN ; KCC2D_HUMAN ; KCC2G_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 15 Disease of the musculoskeletal system/connective tissue
• Disease Class: ICD-11: FA20 Rheumatoid arthritis
• The Studied Tissue: Synovial tissue
• The Studied Disease: Rheumatoid arthritis [ICD-11:FA20]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
CaM-kinase II (CAMK2)	DTT	CAMK2A; CAMK2B; CAMK2D; CAMK2G	1.34E-02	-0.33	-0.93

References

• [1] CaMKII inhibitors: from research tools to therapeutic agents. Front Pharmacol. 2014; 5: 21.
• [2] Role for CaMKII inhibition in rheumatoid arthritis: effects on HIF-1-induced VEGF production by rheumatoid synovial fibroblasts. Ann N Y Acad Sci. 2009 Sep;1173:706-11.