Details of the Drug

General Information of Drug (ID: DMT8L6P)

• Drug Name: BMS-817399

Indication

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

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 454
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C23H36ClN3O4
  IUPAC Name: 1-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
  Canonical SMILES: CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(C2=CC=C(C=C2)Cl)O)NC(=O)NCC(C)(C)O
  InChI: InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)/t18-,23+/m1/s1
  InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
• Cross-matching ID:
  PubChem CID: 44537841
  CAS Number: 1202400-18-7
  DrugBank ID: DB14941
  TTD ID: D0UX2V

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	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
C-C chemokine receptor type 1 (CCR1)	DTT	CCR1	4.90E-01	-0.2	-0.18

References

• [1] ClinicalTrials.gov (NCT01404585) Proof-of-Concept Study With BMS-817399 to Treat Moderate to Severe Rheumatoid Arthritis. U.S. National Institutes of Health.
• [2] Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis. J Med Chem. 2014 Sep 25;57(18):7550-64.