MLN-4760 - Moligand™, ≥99% , Inhibitor of Angiotensin-converting enzyme 2, CAS No.305335-31-3, Inhibitor of Angiotensin-converting enzyme 2

CAS: 305335-31-3 Cat. No.: M414282 Formule: C₁₉H₂₃Cl₂N₃O₄ Poids moléculaire: 428.31 Numéro CE: 103-142-2

QUALITÉ & PURETÉ Moligand™, ≥99%

Synonyms

(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid | AKOS040742161 | MS-27570 | UNII-4LD0ZHV25K | (S)-2-(((S)-1-carboxy-2-(1-(3,5-dichlorobenzyl)-1H-imidazol-5-yl)ethyl)amino)-4-methylpentanoic a

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

ACE2 (Cell-free assay); CPDA (Cell-free assay) 0.44 nM; 27 μM

In vitro

conversion from angiotensin II to angiotensin-(1–7) by mouse ACE2 is blocked by MLN-4760 (10 μM). MLN-4760 inhibits both human and mouse ACE2 activity. In huMNCs, MLN-4760-B (an isomer of MLN-4760) detects 63% ACE2 with 28-fold selectivity over ACE. In huCD34+ cells, MLN-4760-B detects 38% of ACE2 activity with 63-fold selectivity. In mu-heart and muMNCs, MLN-4760-B is 100- and 228-fold selective for ACE2, respectively. In muLin- cells, MLN-4760-B detects 25% ACE2 activity with a pIC50 of 6.3. The racemic mixture and MLN-4760-A shows lower efficacy and poor selectivity for ACE2 in MNCs and mu-heart.

In vivo

MLN-4760 blocks ACE2 activity, thus significantly reverses the elevation of carotid Ang-(1-7) level and the decline of carotid Ang II level induced by NaHS in mice. The anti-atherosclerotic property of NaHS is also significantly abolished by treatment with MLN-4760.

Cell Research(from reference)

Cell lines：mononuclear cells (MNCs), huCD34+ cells, mu-lineage-depleted (muLin-) cells 

Concentrations：0.01 nM to 300 μM 

Incubation Time：1 h, 4 h 

Spécifications

Synonymes

(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid | AKOS040742161 | MS-27570 | UNII-4LD0ZHV25K | (S)-2-(((S)-1-carboxy-2-(1-(3,5-dichlorobenzyl)-1H-imidazol-5-yl)ethyl)amino)-4-methylpentanoic a

Spécifications et pureté

Moligand™, ≥99%

Mécanismes biochimiques et physiologiques

MLN-4760 (compound 16) is a potent and selective inhibitor of human angiotensin-converting enzyme 2 (ACE2) with IC50 of 0.44 nM. MLN-4760 also inhibits bovine carboxypeptidase A (CPDA) with IC50 of 27 μM.

Conditions de stockage de stockage

Protected from light,Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of Angiotensin-converting enzyme 2

Pureté

≥99%

Noms et identifiants

Pubchem Sid

528765537

Sourires canoniques

CC(C)CC(C(=O)O)NC(CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O

IUPAC Name

(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

InChIKey

NTCCRGGIJNDEAB-IRXDYDNUSA-N

INCHI

1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1

Isomères SMILES

CC(C)C[C@@H](C(=O)O)N[C@@H](CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O

Poids moléculaire

428.31

Reaxy-Rn

14134559

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14134559&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Histidine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Histidine and derivatives
• Alternative Parents: Leucine and derivatives L-alpha-amino acids Imidazolyl carboxylic acids and derivatives Dichlorobenzenes Aralkylamines Aryl chlorides Dicarboxylic acids and derivatives N-substituted imidazoles Heteroaromatic compounds Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Leucine or derivatives - Alpha-amino acid - L-alpha-amino acid - 1,3-dichlorobenzene - Imidazolyl carboxylic acid derivative - Chlorobenzene - Halobenzene - Aralkylamine - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Dicarboxylic acid or derivatives - Heteroaromatic compound - Azole - Imidazole - Amino acid - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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

Cibles associées (humaines)

ACE2 Tchem Angiotensin-converting enzyme 2 (4 Activities)

Discover Target: ACE2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro Water: 86 mg/mL (200.78 mM); Ethanol: 10 mg/mL (23.34 mM); DMSO: Insoluble
• Sensibilité: Moisture Sensitive；Light Sensitive
• Poids moléculaire: 428.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 427.107 Da
• Monoisotopic Mass: 427.107 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 527.000
• 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: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 305335-31-3, the molecular formula is C19H23Cl2N3O4, and the molecular weight is 428.31 g/mol. InChIKey NTCCRGGIJNDEAB-IRXDYDNUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.