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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:93036
CAS Number: 39492-01-8
DrugBank ID: DB12831
TTD ID: D05PHH
VARIDT ID: DR00837

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.