Racecadotril - Moligand™, ≥98% , Neprilysin inhibitor, CAS No.81110-73-8, Neprilysin inhibitor

CAS: 81110-73-8 Cat. No.: R126180 Molecular Weight: 385.48 EC Number: 688-010-7 PubChem CID: 107751

GRADE & PURITY Moligand™, ≥98%

Synonyms

benzyl (3-(acetylthio)-2-benzylpropanoyl)glycinate | BR164305 | Pentaerythritol tribromide 3-Bromo-2,2-bis(bromomethyl)propanol | SMR000449320 | CHEBI:91508 | SR-01000759384 | R0103 | AKOS015896336 | Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl

Storage

Room temperature

Shipped In

Normal

Overview

Racecadotril is a peripherally acting enkephalinase inhibitor with an IC50 of 4.5 μM.
A potent enkephalinase inhibitor which exhibits selective antisecretory activity.

Specifications

Synonyms

benzyl (3-(acetylthio)-2-benzylpropanoyl)glycinate | BR164305 | Pentaerythritol tribromide 3-Bromo-2, 2-bis(bromomethyl)propanol | SMR000449320 | CHEBI:91508 | SR-01000759384 | R0103 | AKOS015896336 | Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Racecadotril is a potent CD10 (enkephalinase) inhibitor which exhibits selective antisecretory activity.Potent enkephalinase inhibitor (IC 50 = 5 nM). Inhibits pathologic (but not basal) secretion from the gut. Shows blood-glucose lowering and central ana

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Neprilysin inhibitor

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. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Product Properties

• ALogP: 3.3

Names and Identifiers

• Pubchem Sid: 488187417
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187417
• Canonical Smiles: CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
• InChIKey: ODUOJXZPIYUATO-UHFFFAOYSA-N
• INCHI: 1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
• Isomeric SMILES: CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
• WGK Germany: 3
• Alternate CAS: 81110-73-8
• PubChem CID: 107751
• NSC Number: 759828
• MeSH Entry Terms: acetorphan;acetorphan, (R)-isomer;acetorphan, (S)-isomer;ecadotril;N-(3-acetylmercapto-2-benzylpropanoyl)glycine benzyl ester;racecadotril;retorphan;sinorphan
• Molecular Weight: 385.48

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 N-acyl-alpha amino acids 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: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Benzyloxycarbonyls Thioesters Carboxylic acid esters Carbothioic S-esters Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carbothioic s-ester - Thiocarboxylic acid ester - Carboximidic acid - Carboximidic acid derivative - Monocarboxylic acid or derivatives - Thiocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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RARA Tclin Retinoic acid receptor alpha (1324 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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RARG Tclin Retinoic acid receptor gamma (1154 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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Associated Targets(non-human)

Mc4r Melanocortin receptor 4 (1205 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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LIP Lipase (13 Activities)

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est1 Esterase (2 Activities)

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SARS-CoV-2 (38078 Activities)

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ywrO Nitroreductase (4 Activities)

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fldA Flavodoxin (104 Activities)

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General stress protein (25 Activities)

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Lipolytic enzyme, G-D-S-L family (38 Activities)

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SGNH hydrolase-type esterase domain-containing protein (33 Activities)

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Steroid 5-alpha reductase C-terminal domain-containing protein (27 Activities)

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Nitroreductase domain-containing protein (30 Activities)

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Nitroreductase-like protein (28 Activities)

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Lipoprotein (21 Activities)

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Sialic acid-specific 9-O-acetylesterase (25 Activities)

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Diguanylate cyclase (30 Activities)

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Acyltransferase 3 domain-containing protein (20 Activities)

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Endoglucanase E (EGE) (23 Activities)

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NADH dehydrogenase/NAD(P)H nitroreductase (28 Activities)

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Xylanase (26 Activities)

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Sialic acid-specific acetylesterase (26 Activities)

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GDSL-like protein (33 Activities)

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Acetyl esterase (Acetylxylosidase) (29 Activities)

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Acylhydrolase (43 Activities)

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Regulatory protein (20 Activities)

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Acyltransferase (21 Activities)

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3-oxo-5-alpha-steroid 4-dehydrogenase (21 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol (77 mg/ml at 25 °C), DMSO (≥44 mg/ml), and water (<1 mg/ml at 25 °C).
• Melt Point(°C): 89 °C
• Molecular Weight: 385.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 385.135 Da
• Monoisotopic Mass: 385.135 Da
• Topological Polar Surface Area: 97.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 485.000
• 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: 1