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
Structure
3D MOL 2D MOL
#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
UNII
BZ76J3N815
DrugBank ID
DB12571
TTD ID
D06PHH
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.