Butabindide oxalate - Moligand™, ≥99% , CAS No.185213-03-0

CAS: 185213-03-0 Cat. No.: B286804 Formula: C₁₇H₂₅N₃O₂•C₂H₂O₄ Molecular Weight: 393.44 PubChem CID: 56972132

GRADE & PURITY Moligand™, ≥99%

Synonyms

Oxalic acid--(2S)-1-[(2S)-2-aminobutanoyl]-N-butyl-2,3-dihydro-1H-indole-2-carboxamide (1/1) | HMS3414K09 | BCP9000463 | DTXSID10719333 | (S)-1-((S)-2-Amino-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid butylamide oxalate | Butabindide oxalate | HMS367

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Oxalic acid--(2S)-1-[(2S)-2-aminobutanoyl]-N-butyl-2,3-dihydro-1H-indole-2-carboxamide (1/1) | HMS3414K09 | BCP9000463 | DTXSID10719333 | (S)-1-((S)-2-Amino-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid butylamide oxalate | Butabindide oxalate | HMS367

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

High affinity, reversible, selective and competitive inhibitor of a CCK-inactivating serine protease (tripeptidyl peptidase II) (Ki= 7 nM). Activein vivo(ID50= 1.1 and 6.8 mg/kg i.v. for inhibition of liver and brain enzyme respectively).

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

Canonical Smiles

CCCCNC(=O)C1CC2=CC=CC=C2N1C(=O)C(CC)N.C(=O)(C(=O)O)O

IUPAC Name

(2S)-1-[(2S)-2-aminobutanoyl]-N-butyl-2,3-dihydroindole-2-carboxamide;oxalic acid

InChIKey

KKMJFDVOXSGHBF-SLHAJLBXSA-N

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

Isomeric SMILES

CCCCNC(=O)[C@@H]1CC2=CC=CC=C2N1C(=O)[C@H](CC)N.C(=O)(C(=O)O)O

PubChem CID

56972132

Molecular Weight

393.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Indolecarboxylic acids and derivatives Alpha amino acid amides Dicarboxylic acids and derivatives Benzenoids Tertiary carboxylic acid amides Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-dipeptide - Alpha-amino acid amide - Indolecarboxylic acid derivative - Alpha-amino acid or derivatives - Indole or derivatives - Dicarboxylic acid or derivatives - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Azacycle - Organoheterocyclic compound - Primary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 39.34, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 39.34, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• Molecular Weight: 393.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 393.19 Da
• Monoisotopic Mass: 393.19 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 471.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

XLogP3