RR-11a analog - ≥98% , CAS No.685543-66-2

CAS: 685543-66-2 Cat. No.: R647865 Molecular Weight: 491.49 PubChem CID: 11294791

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

RR-11a analog is a potent and irreversible inhibitor of Schistosoma mansoni legumain , with an IC 50 of 31 nM. RR-11a analog is an aza-Asn derivative and aza-peptide Michael acceptor

In Vivo

RR-11a analog has a half-live of 3-10 min. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 31 ± 25 nM ( Schistosoma mansoni legumain)

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

RR-11a analog is a potent and irreversible inhibitor of Schistosoma mansoni legumain , with an IC 50 of 31 nM. RR-11a analog is an aza-Asn derivative and aza-peptide Michael acceptor.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C=CC(=O)N(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)OCC1=CC=CC=C1
• IUPAC Name: ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
• InChIKey: YGVKPQSVBJEMMQ-BWLFODOESA-N
• INCHI: 1S/C22H29N5O8/c1-4-34-19(30)11-10-18(29)27(12-17(23)28)26-21(32)15(3)24-20(31)14(2)25-22(33)35-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,31)(H,25,33)(H,26,32)/b11-10+/t14-,15-/m0/s1
• Isomeric SMILES: CCOC(=O)/C=C/C(=O)N(CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1=CC=CC=C1
• PubChem CID: 11294791
• Molecular Weight: 491.49

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-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Benzyloxycarbonyls Fatty acid esters 1,2-diacyl-1-alkylhydrazines Enoate esters Carbamate esters Secondary carboxylic acid amides Primary carboxylic acid amides Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzyloxycarbonyl - 1,2-diacyl-1-alkylhydrazine - Fatty acid ester - Diacylhydrazine - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carbamic acid ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid hydrazide - Primary carboxylic acid amide - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic 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)

CASP3 Tchem Caspase-3 (3632 Activities)

Discover Target: CASP3

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

CASP8 Tchem Caspase-8 (1006 Activities)

Discover Target: CASP8

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

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

CASP6 Tchem Caspase-6 (1213 Activities)

Discover Target: CASP6

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

Associated Targets(non-human)

Papain (844 Activities)

Explore this target

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

CAPN1 Calpain 1 (219 Activities)

Discover Target: CAPN1

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

cloSI Clostripain (6 Activities)

Discover Target: cloSI

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (254.33 mM; Need ultrasonic)
• Molecular Weight: 491.500 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 491.202 Da
• Monoisotopic Mass: 491.202 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 810.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1