Details of the Drug

General Information of Drug (ID: DMSHV9C)

Drug Name
CCX-354
Synonyms CCX-354-C; GSK2941266
Indication
Disease Entry ICD 11 Status REF
Autoimmune diabetes 5A10 Phase 2 [1]
Rheumatoid arthritis FA20 Phase 2 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 451.9
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H22ClN7O2
IUPAC Name
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
Canonical SMILES
COC1=C(C=CC(=C1)N2CCN(CC2)C(=O)CN3C4=C(C=CC=N4)C(=N3)C5=NC=CN5)Cl
InChI
InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
InChIKey
ZIMLRKWQDLVPEK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135565361
CAS Number
1010073-75-2
UNII
22PQS5K5TY
DrugBank ID
DB12963
TTD ID
D05VTN
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-C chemokine receptor type 1 (CCR1) TTC24WT CCR1_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Autoimmune diabetes
ICD Disease Classification 5A10
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-C chemokine receptor type 1 (CCR1) DTT CCR1 3.93E-01 0.11 0.22
C-C chemokine receptor type 1 (CCR1) DTT CCR1 2.85E-04 0.54 0.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01242917) A Study to Evaluate the Safety and Efficacy of CCX354-C in Subjects With Rheumatoid Arthritis Partially Responsive to Methotrexate Therapy. U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Chemokine receptor CCR1 antagonist CCX354-C treatment for rheumatoid arthritis: CARAT-2, a randomised, placebo controlled clinical trial. Ann Rheum Dis. 2013 Mar;72(3):337-44.