Details of the Drug

General Information of Drug (ID: DMT5R1Q)

• Drug Name: CVS-2139
• Synonyms: CVS-2139; CHEMBL19599; BDBM50111717

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 496.5
  Logarithm of the Partition Coefficient (xlogp); -0.7
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C20H25FN6O6S
  IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[[2-[3-[(2-fluorophenyl)methylsulfonylamino]-2-oxopyridin-1-yl]acetyl]amino]pentanoic acid
  Canonical SMILES: C1=CC=C(C(=C1)CS(=O)(=O)NC2=CC=CN(C2=O)CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)F
  InChI: InChI=1S/C20H25FN6O6S/c21-14-6-2-1-5-13(14)12-34(32,33)26-15-8-4-10-27(18(15)29)11-17(28)25-16(19(30)31)7-3-9-24-20(22)23/h1-2,4-6,8,10,16,26H,3,7,9,11-12H2,(H,25,28)(H,30,31)(H4,22,23,24)/t16-/m1/s1
  InChIKey: OFDAQIKHAJYTBV-MRXNPFEDSA-N
• Cross-matching ID:
  PubChem CID: 44272797
  TTD ID: D0O0GT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cationic trypsinogen (PRSS1)	TT2WR1T	TRY1_HUMAN	Inhibitor	[1]

References

• [1] Non-covalent thrombin inhibitors featuring P(3)-heterocycles with P(1)-monocyclic arginine surrogates. Bioorg Med Chem Lett. 2002 Apr 22;12(8):1203-8.