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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.