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gabexate , CAS No.39492-01-8, Inhibitor of tryptase alpha/beta 1

COA COA
  • Cas Number:  39492-01-8
  • Molecular Weight:  417.48
  • PubChem CID: 3447
In stock
Item Number
G610438
Grouped product items
SKU Size
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G610438-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$1,334.90
G610438-25mg
25mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$2,001.90
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View related series
tryptase alpha/beta 1 Inhibitor (3)

Basic Description

Synonyms BRD-K59256312-066-03-3 | DTXSID9048566 | Prestwick0_001008 | Gabexate (INN) | Prestwick1_001008 | SCHEMBL13287301 | 4-[6-(diaminomethylideneamino)-1-oxohexoxy]benzoic acid ethyl ester | ethyl 4-({6-[(diaminomethylidene)amino]hexanoyl}oxy)benzoate | Prestw
Specifications & Purity Moligand™
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Inhibitor of tryptase alpha/beta 1

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Benzene and substituted derivatives
Subclass Benzoic acids and derivatives
Intermediate Tree Nodes Not available
Direct Parent Benzoic acid esters
Alternative Parents Phenol esters  Phenoxy compounds  Benzoyl derivatives  Fatty acid esters  Dicarboxylic acids and derivatives  Guanidines  Carboxylic acid esters  Carboximidamides  Organopnictogen compounds  Organic oxides  Imines  Hydrocarbon derivatives  Carbonyl compounds  
Molecular Framework Aromatic homomonocyclic compounds
Substituents Benzoate ester - Phenol ester - Phenoxy compound - Benzoyl - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Carboxylic acid ester - Guanidine - Carboxylic acid derivative - Carboximidamide - Organic nitrogen compound - Imine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
Description This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
External Descriptors Not available

Associated Targets(Human)

SLC22A2 Tchem Solute carrier family 22 member 2 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
HPN Tchem Serine protease hepsin (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
TPSAB1 Tclin Tryptase alpha/beta-1 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
SLC47A1 Tchem Multidrug and toxin extrusion protein 1 (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
PLAU Tchem Urokinase-type plasminogen activator (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
F2 Tclin Prothrombin (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
F2 Tclin Thrombin (11687 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PLG Tclin Plasminogen (2339 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KLKB1 Tclin Plasma kallikrein (2047 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PGR Tclin Progesterone receptor (8562 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AR Tclin Androgen Receptor (11781 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MAOA Tclin Monoamine oxidase A (11911 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC6A4 Tclin Serotonin transporter (12625 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
OPRM1 Tclin Mu opioid receptor (19785 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC6A3 Tclin Dopamine transporter (10535 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
F10 Tclin Coagulation factor X (9693 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HRH3 Tclin Histamine H3 receptor (10389 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
F12 Tchem Coagulation factor XII (1450 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PLAT Tclin Tissue-type plasminogen activator (1057 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC22A2 Tchem Solute carrier family 22 member 2 (261 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC47A1 Tchem Multidrug and toxin extrusion protein 1 (147 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SLC47A2 Tchem Multidrug and toxin extrusion protein 2 (58 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HPN Tchem Serine protease hepsin (242 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AOC3 Amine oxidase, copper containing (44 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
lef Anthrax lethal factor (7585 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate
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
Smiles CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N
Isomeric SMILES CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N
PubChem CID 3447
Molecular Weight 417.48

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 321.370 g/mol
XLogP3 1.400
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 11
Exact Mass 321.169 Da
Monoisotopic Mass 321.169 Da
Topological Polar Surface Area 117.000 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 400.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

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