Lorglumide sodium salt - Moligand™, ≥98% , CAS No.1021868-76-7

CAS: 1021868-76-7 Cat. No.: L274822 Molecular Weight: 481.39

GRADE & PURITY Moligand™, ≥98%

Synonyms

Lorglumide sodium | NCGC00016161-03 | Lorglumide sodium salt | CR 1409 | DTXCID6025228 | CR-1409 (sodium salt) | 1021868-76-7 | DTXSID8045228 | 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Lorglumide sodium salt (CR-1409 sodium salt) is a potent cholecystokinin (CCK) receptor antagonist

Specifications

Synonyms

Lorglumide sodium | NCGC00016161-03 | Lorglumide sodium salt | CR 1409 | DTXCID6025228 | CR-1409 (sodium salt) | 1021868-76-7 | DTXSID8045228 | 4-[(3, 4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent, selective cholecystokinin A (CCK A ) receptor antagonist. Inhibits the stimulating effect of cholecystokinin on pancreatic growth, lesions and carcinogenesis.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Refer to SDS for further information Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl.[Na+]
• IUPAC Name: sodium;4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
• InChIKey: JCNPYMDDOUQTBK-UHFFFAOYSA-M
• INCHI: 1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1
• Isomeric SMILES: CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl.[Na+]
• Alternate CAS: 97964-56-2
• Molecular Weight: 481.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Glutamic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Glutamic acid and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Hippuric acids and derivatives Alpha amino acid amides 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoyl derivatives Dichlorobenzenes Aryl chlorides N-acyl amines Tertiary carboxylic acid amides Secondary carboxylic acid amides Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic sodium salts Organic zwitterions Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Glutamic acid or derivatives - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - 1,2-dichlorobenzene - Benzoyl - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl chloride - Aryl halide - N-acyl-amine - Benzenoid - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxylic acid salt - Carboxamide group - Organic alkali metal salt - Carboxylic acid - Organic metal halide - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Carbonyl group - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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FASN Tchem Fatty acid synthase (3390 Activities)

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AGS (1999 Activities)

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HepG2 (196354 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

Discover Target: Cckar

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MAC13 (45 Activities)

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MAC16 (28 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM
• Sensitivity: Moisture sensitive
• Molecular Weight: 481.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 480.156 Da
• Monoisotopic Mass: 480.156 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 544.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3