Details of the Drug

General Information of Drug (ID: DMU9D2F)

Drug Name
Gabexate
Synonyms
gabexate; Gabexate [INN]; 39492-01-8; Gabexatum [INN-Latin]; Gabexato [INN-Spanish]; UNII-4V7M9137X9; CHEMBL87563; C16H23N3O4; Gabexate (INN); 4V7M9137X9; Ethyl p-hydroxybenzoate 6-guanidinohexanoate; ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate; Gabexatum; Gabexato; Benzoic acid, 4-((6-((aminoiminomethyl)amino)-1-oxohexyl)oxy)-, ethyl ester; p-carbethoxyphenyl e-guanidinocaproate; AC1L1FYH; Prestwick3_001008; Prestwick2_001008; Prestwick0_001008; Prestwick1_001008; BSPBio_001135; SCHEMBL446024; SPBio_003016; GTPL7863
Indication
Disease Entry ICD 11 Status REF
Pancreatitis DC31-DC34 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 321.37
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H23N3O4
IUPAC Name
ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate
Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)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)
InChIKey
YKGYIDJEEQRWQH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3447
ChEBI ID
CHEMBL87563
CAS Number
39492-01-8
UNII
4V7M9137X9
DrugBank ID
DB12831
TTD ID
D05PHH
VARIDT ID
DR00837
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serine protease unspecific (SP) TTEMV5X NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7863).
2 Tryptase-positive mast cells correlate with angiogenesis in early breast cancer patients. Int J Oncol. 2009 Jul;35(1):115-20.