Details of the Drug

General Information of Drug (ID: DMBXDQG)

• Drug Name: RWJ-22108
• Synonyms: Rwj-22108; 112769-37-6; 2-(Methyl(phenylmethyl)amino)ethyl 4-(2-chloro-6-fluorophenyl)-1,4,6,7,8,9-hexahydro-2-methylthiepino(3,2-b)pyridine-3-carboxylate 5,5-dioxide; Thiepino[3,2-b]pyridine-3-carboxylicacid, 4-(2-chloro-6-fluorophenyl)-1,4,6,7,8,9-hexahydro-2-methyl-,2-[methyl(phenylmethyl)amino]ethyl ester, 5,5-dioxide; Rwj 22108; ACMC-20cv3e; AC1L4TSX; AC1Q4O13; CTK4A7965

Indication

Disease Entry	ICD 11	Status	REF
Allergy	4A80-4A85	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 533.1
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C27H30ClFN2O4S
  IUPAC Name: 2-[benzyl(methyl)amino]ethyl 4-(2-chloro-6-fluorophenyl)-2-methyl-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate
  Canonical SMILES: CC1=C(C(C2=C(N1)CCCCS2(=O)=O)C3=C(C=CC=C3Cl)F)C(=O)OCCN(C)CC4=CC=CC=C4
  InChI: InChI=1S/C27H30ClFN2O4S/c1-18-23(27(32)35-15-14-31(2)17-19-9-4-3-5-10-19)25(24-20(28)11-8-12-21(24)29)26-22(30-18)13-6-7-16-36(26,33)34/h3-5,8-12,25,30H,6-7,13-17H2,1-2H3
  InChIKey: AHYGPFWAZFOLSI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 163892
  CAS Number: 112769-37-6
  TTD ID: D0E6VL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium channel unspecific (CaC)	TT5HONZ	NOUNIPROTAC	Modulator	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002359)
• [2] Design and discovery of RWJ 22108--a novel bronchoselective calcium channel blocker. Drug Des Discov. 1998 May;15(3):135-48.