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Butabindide (oxalate)

CAT: 0804-HY-107759-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107759-01Size:1 mg
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Description
Butabindide (UCL-1397) oxalate is a potent, selective tripeptidvl peptidase II (TPP II) inhibitor with Ki values of 7 nM and 10 μM for TPP II and TPP I, respectively. Butabindide oxalate inhibits TPP II to protect CCK-8 against inactivation[1][2].
CAS Number
185213-03-0
Product Name Alternative
UCL-1397 (oxalate)
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Ser/Thr Protease
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/butabindide-oxalate.html
Purity
98.98
Solubility
H2O : 39 mg/mL (ultrasonic; warming)
Smiles
O=C([C@H]1N(C([C@@H](N)CC)=O)C2=C(C=CC=C2)C1)NCCCC.O=C(O)C(O)=O
Molecular Formula
C19H27N3O6
Molecular Weight
393.43
Precautions
H302, H315, H319, H335
References & Citations
[1]Ganellin CR, et, al. Inhibitors of tripeptidyl peptidase II. 3. Derivation of butabindide by successive structure optimizations leading to a potential general approach to designing exopeptidase inhibitors. J Med Chem. 2005 Nov 17;48 (23) :7333-42.|[2]Rose C, et, al. Characterization and inhibition of a cholecystokinin-inactivating serine peptidase. Nature. 1996 Apr 4;380 (6573) :403-9.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Butabindide oxalate
CAS Number185213-03-0
PubChem CID56972132
IUPAC Name(2S)-1-[(2S)-2-aminobutanoyl]-N-butyl-2,3-dihydroindole-2-carboxamide;oxalic acid
Molecular FormulaC19H27N3O6
Molecular Weight393.4
Topological Polar Surface Area150
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity471
SMILES
CCCCNC(=O)[C@@H]1CC2=CC=CC=C2N1C(=O)[C@H](CC)N.C(=O)(C(=O)O)O
InChI
InChI=1S/C17H25N3O2.C2H2O4/c1-3-5-10-19-16(21)15-11-12-8-6-7-9-14(12)20(15)17(22)13(18)4-2;3-1(4)2(5)6/h6-9,13,15H,3-5,10-11,18H2,1-2H3,(H,19,21);(H,3,4)(H,5,6)/t13-,15-;/m0./s1
InChIKey
KKMJFDVOXSGHBF-SLHAJLBXSA-N
Chemical Structure
2D Structure
2D structure of Butabindide oxalate
CAS: 185213-03-0
CID: 56972132
Formula: C19H27N3O6
MW: 393.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass393.18998559
Monoisotopic Mass393.18998559
Topological Polar Surface Area150 Ų
Heavy Atom Count28
Formal Charge0
Complexity471
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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