Details of the Drug

General Information of Drug (ID: DMM1GXI)

Drug Name
DL-guanidinoethylmercaptosuccinic acid
Synonyms
77482-44-1; gemsa; guanidinoethylmercaptosuccinic acid; DL-guanidinoethylmercaptosuccinic acid; CHEMBL560871; GUANIDINOETHYLMERCAPTO-SUCCINIC ACID; Butanedioic acid,2-[[2-[(aminoiminomethyl)amino]ethyl]thio]-; 2-[2-(diaminomethylideneamino)ethylsulfanyl]butanedioic acid; Guanidinoethyl-Mercaptosuccinic Acid; AC1L1FZW; AC1Q5SXD; 2-[(2-carbamimidamidoethyl)sulfanyl]succinic acid; AC1Q50E8; SCHEMBL1765999; CTK5E4534; 2-Guanidinoethylthiosuccinic acid; MolPort-004-964-125; (2-Guanidinoethylthio)succinic acid; BDBM50296412
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): 0 Molecular Weight (mw) 235.26
Logarithm of the Partition Coefficient (xlogp) -1.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C7H13N3O4S
IUPAC Name
2-[2-(diaminomethylideneamino)ethylsulfanyl]butanedioic acid
Canonical SMILES
C(CSC(CC(=O)O)C(=O)O)N=C(N)N
InChI
InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)
InChIKey
VKVCLXDFOQQABP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3464
CAS Number
77482-44-1
DrugBank ID
DB04489
TTD ID
D08SBS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carboxypeptidase B2 (CPB2) TTP18AY CBPB2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases. Eur J Med Chem. 2009 Aug;44(8):3266-71.