Moexiprilat - Moligand™ , Inhibitor of Angiotensin-converting enzyme, CAS No.103775-14-0, Inhibitor of Angiotensin-converting enzyme

CAS: 103775-14-0 Cat. No.: M331172 분자식: C₂₅H₃₀N₂O₇ 분자량: 470.51

등급 & 순도 Moligand™

Synonyms

(3S)-2-((2S)-2-(((1S)-1-(CARBOXY)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-3-ISOQUINOLINECARBOXYLIC ACID | H3753190JS | Tox21_113957 | MOEXIPRILAT [WHO-DD] | moexiprilate | CAS-103775-14-0 | DTXCID7031400 | moexiprilatum | Moexi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Moexiprilat is the active metabolite of moexipril. Moexiprilat is an inhibitor of ACE (angiotensin-converting enzyme). Inhibition of ACE prevents the catalytic conversion of angiotensin I to angiotensin II, which in turn prevents vasoconstriction and increases capillary blood volume.

사양

동의어

(3S)-2-((2S)-2-(((1S)-1-(CARBOXY)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-3-ISOQUINOLINECARBOXYLIC ACID | H3753190JS | Tox21_113957 | MOEXIPRILAT [WHO-DD] | moexiprilate | CAS-103775-14-0 | DTXCID7031400 | moexiprilatum | Moexi

사양 및 순도

Moligand™

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of Angiotensin-converting enzyme

제품 특성

pKa

pKa: 2.19 (Predicted), pKa: 7.64 (Predicted)

이름과 식별자

정식 스마일

CC(C(=O)N1CC2=CC(=C(C=C2CC1C(=O)O)OC)OC)NC(CCC3=CC=CC=C3)C(=O)O

IUPAC Name

(3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

InChIKey

CMPAGYDKASJORH-YSSFQJQWSA-N

INCHI

1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/t15-,19-,20-/m0/s1

이성체 SMILES

C[C@@H](C(=O)N1CC2=CC(=C(C=C2C[C@H]1C(=O)O)OC)OC)N[C@@H](CCC3=CC=CC=C3)C(=O)O

분자량

470.51

Reaxy-Rn

7839971

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7839971&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: N-acyl-L-alpha-amino acids Alpha amino acid amides Tetrahydroisoquinolines L-alpha-amino acids Anisoles Alkyl aryl ethers Aralkylamines Dicarboxylic acids and derivatives Benzene and substituted derivatives Tertiary carboxylic acid amides Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - L-alpha-amino acid - Anisole - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Ether - Secondary aliphatic amine - Carboxylic acid - Organoheterocyclic compound - Azacycle - Secondary amine - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Amine - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: 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

관련 대상(인간)

ACE Tclin Angiotensin-converting enzyme (0 Activities)

Discover Target: ACE

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Methanol and Tetrahydrofuran
• 굴절률: n20D1.59 (Predicted)
• 녹는점(°C): 155-160° C (lit.)(dec.)
• 분자량: 470.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 470.205 Da
• Monoisotopic Mass: 470.205 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 711.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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