Details of the Drug

General Information of Drug (ID: DMRJQ8X)

• Drug Name: D-Pro-Phe-Arg chloromethyl ketone
• Synonyms: H-D-Pro-Phe-Arg-chloromethylketone; 88546-74-1; CHEMBL521527; BDBM23569; CTK8G0139; DTXSID90440219; ZINC13507825; D-Pro-Phe-Arg chloromethyl ketone (PCK); (R)-N-((S)-1-((S)-1-chloro-6-guanidino-2-oxohexan-3-ylamino)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide

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); 451
  Logarithm of the Partition Coefficient (xlogp); -0.5
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H31ClN6O3
  IUPAC Name: (2R)-N-[(2S)-1-[[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: C1C[C@@H](NC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
  InChI: InChI=1S/C21H31ClN6O3/c22-13-18(29)15(8-4-11-26-21(23)24)27-20(31)17(12-14-6-2-1-3-7-14)28-19(30)16-9-5-10-25-16/h1-3,6-7,15-17,25H,4-5,8-13H2,(H,27,31)(H,28,30)(H4,23,24,26)/t15-,16+,17-/m0/s1
  InChIKey: HCCRRLVJBLDSLL-BBWFWOEESA-N
• Cross-matching ID:
  PubChem CID: 10456438
  CAS Number: 88546-74-1
  TTD ID: D0M4VZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[1]
Coagulation factor Xa (F10)	TTCIHJA	FA10_HUMAN	Inhibitor	[1]
Plasma kallikrein (KLKB1)	TTMF8H9	KLKB1_HUMAN	Inhibitor	[1]
Tissue factor (F3)	TT38MDJ	TF_HUMAN	Inhibitor	[1]

References

• [1] Novel 3-carboxamide-coumarins as potent and selective FXIIa inhibitors. J Med Chem. 2008 Jun 12;51(11):3077-80.