gabexate   Click here for help

GtoPdb Ligand ID: 7863

Approved drug
gabexate is an approved drug (Japan)
Compound class: Synthetic organic
Comment: Gabexate (as the mesylate) is an inhibitor of trypsin-like serine proteases and is used in the treatment of pancreatitis, disseminated intravascular coagulation and as a regional anticoagulant for hemodialysis. The mesylate is PubChem CID 6604561.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 117
Molecular weight 321.17
XLogP 2.02
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)c1ccc(cc1)OC(=O)CCCCCN=C(N)N
Isomeric SMILES CCOC(=O)c1ccc(cc1)OC(=O)CCCCCN=C(N)N
InChI InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
InChI Key YKGYIDJEEQRWQH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (Japan)
IUPAC Name Click here for help
ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate
International Nonproprietary Names Click here for help
INN number INN
3988 gabexate
Database Links Click here for help
CAS Registry No. 39492-01-8 (source: Scifinder)
ChEMBL Ligand CHEMBL87563
DrugCentral Ligand 3257
GtoPdb PubChem SID 223366193
PubChem CID 3447
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Wikipedia Gabexate