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MLN-4760 - 99%, high purity , CAS No.305335-31-3, Inhibitor of Angiotensin-converting enzyme 2

COA

Grade & Purity:

Moligand™

≥99%

Cas Number: 305335-31-3
Molecular Weight: 428.31
PubChem CID: 448281

In stock

Item Number

M414282

Grouped product items
SKU	Size	Availability	Price
M414282-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$15.90
M414282-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$367.90
M414282-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$432.90
M414282-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,032.90
M414282-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,430.90

ACE Inhibitors

View related series

Amino Acid/Protein Metabolism (1836) Angiotensin-converting Enzyme (ACE) (80) Angiotensin-converting enzyme 2 Inhibitor (3) Metabolic Enzyme/Protease (4860)

Basic Description

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
Specifications & Purity	Moligand™, ≥99%
Biochemical and Physiological Mechanisms	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.
Storage Temp	Protected from light,Store at -20°C,Argon charged
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
Mechanism of action	Inhibitor of Angiotensin-converting enzyme 2
Product Description	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

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 Histidine 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	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
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)

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
INCHI	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
InChIKey	NTCCRGGIJNDEAB-IRXDYDNUSA-N
Smiles	CC(C)CC(C(=O)O)NC(CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O
Isomeric SMILES	CC(C)C[C@@H](C(=O)O)N[C@@H](CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O
Molecular Weight	428.31
Reaxy-Rn	14134559
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14134559&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro Water: 86 mg/mL (200.78 mM); Ethanol: 10 mg/mL (23.34 mM); DMSO: Insoluble;
Sensitivity	Moisture Sensitive；Light Sensitive
Molecular Weight	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 Å²
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

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