spiraprilat - Moligand™ , Inhibitor of Angiotensin-converting enzyme, CAS No.83602-05-5, Inhibitor of Angiotensin-converting enzyme

CAS: 83602-05-5 Cat. No.: S613677 PubChem CID: 3033702

GRADE & PURITY Moligand™

Synonyms

HY-121460 | 7-[N-(1(S)-carboxy-3-phenylpropyl)-S-alanyl]-1,4-dithia-7-azaspiro[4.4]nonane-8(S)-carboxylic acid | QS56V5Y7EC | spiraprilic acid | Spiraprilate [INN-French] | UNII-QS56V5Y7EC | (8S)-7-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-

Storage

Room temperature

Specifications

Synonyms

HY-121460 | 7-[N-(1(S)-carboxy-3-phenylpropyl)-S-alanyl]-1, 4-dithia-7-azaspiro[4.4]nonane-8(S)-carboxylic acid | QS56V5Y7EC | spiraprilic acid | Spiraprilate [INN-French] | UNII-QS56V5Y7EC | (8S)-7-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Angiotensin-converting enzyme

Names and Identifiers

• Canonical Smiles: C[C@@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)N[C@H](C(=O)O)CCc1ccccc1
• IUPAC Name: (7S)-8-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,4-dithia-8-azaspiro[4.4]nonane-7-carboxylic acid
• InChIKey: FMMDBLMCSDRUPA-BPUTZDHNSA-N
• INCHI: 1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)N[C@@H](CCC3=CC=CC=C3)C(=O)O
• PubChem CID: 3033702

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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 L-alpha-amino acids Pyrrolidine carboxylic acids N-acylpyrrolidines Aralkylamines Dithioketals Benzene and substituted derivatives Dicarboxylic acids and derivatives Tertiary carboxylic acid amides 1,3-dithiolanes Amino acids Dialkylthioethers Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Dithioketal - Aralkylamine - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - 1,3-dithiolane - Tertiary carboxylic acid amide - Thioacetal - Pyrrolidine - Dithiolane - Carboxamide group - Amino acid - Amino acid or derivatives - Dialkylthioether - Azacycle - Organoheterocyclic compound - Carboxylic acid - Secondary amine - Thioether - Secondary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Amine - Organopnictogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

ACE Tclin Angiotensin-converting enzyme (2 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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 438.600 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 438.128 Da
• Monoisotopic Mass: 438.128 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 620.000
• 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