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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL521527
CAS Number
88546-74-1
TTD ID
D0M4VZ
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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]
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References

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