Details of the Drug

General Information of Drug (ID: DMR2L6X)

Drug Name
PMID14640538C3
Synonyms mergepta; 2-Mmgetpa; 2-mercaptomethyl-3-guanidinoethylthiopropanoic acid; Mergepta; Mergetpa; 77102-28-4; AC1Q5S0I; AC1L3X6V; AC1Q50E9; GTPL8675; CTK8D5675; LS-177336
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 237.3
Logarithm of the Partition Coefficient (xlogp) -0.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H15N3O2S2
IUPAC Name
2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-sulfanylpropanoic acid
Canonical SMILES
C(CSCC(CS)C(=O)O)N=C(N)N
InChI
InChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-4-5(3-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
InChIKey
AKPKWZRKZOAAAZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
123726
CAS Number
77102-28-4
TTD ID
D0XA0N
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arginine carboxypeptidase (CPN1) TT8V2KD CBPN_HUMAN Inhibitor [1]
Carboxypeptidase B1 (CPB1) TT4UJX5 CBPB1_HUMAN Inhibitor [1]
Carboxypeptidase B2 (CPB2) TTP18AY CBPB2_HUMAN Inhibitor [1]
Carboxypeptidase M (CPM) TTVOH2M CBPM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and evaluation of imidazole acetic acid inhibitors of activated thrombin-activatable fibrinolysis inhibitor as novel antithrombotics. J Med Chem. 2003 Dec 4;46(25):5294-7.