example 131 [WO2009133348] - Moligand™ , Inhibitor of kallikrein 1, CAS No.E610236, Inhibitor of kallikrein 1

CAS: E610236 Cat. No.: E610236 PubChem CID: 44468926

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of kallikrein 1

Names and Identifiers

• Canonical Smiles: CCN1CCC[C@@H]1C(=O)N[C@H](C(=O)NCc1ccc(nc1)N)Cc1ccc(c(c1)F)F
• IUPAC Name: (2R)-N-[(2S)-1-[(6-aminopyridin-3-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-ethylpyrrolidine-2-carboxamide
• InChIKey: ALLYUHIQZKTLFG-RBUKOAKNSA-N
• INCHI: 1S/C22H27F2N5O2/c1-2-29-9-3-4-19(29)22(31)28-18(11-14-5-7-16(23)17(24)10-14)21(30)27-13-15-6-8-20(25)26-12-15/h5-8,10,12,18-19H,2-4,9,11,13H2,1H3,(H2,25,26)(H,27,30)(H,28,31)/t18-,19+/m0/s1
• Isomeric SMILES: CCN1CCC[C@@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)F)F)C(=O)NCC3=CN=C(C=C3)N
• PubChem CID: 44468926

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: Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides Aminopyridines and derivatives Fluorobenzenes Aryl fluorides N-alkylpyrrolidines Imidolactams Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Phenylalanine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Aminopyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Pyridine - Imidolactam - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Organoheterocyclic compound - Azacycle - Organooxygen compound - Amine - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic 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)

KLK1 Tchem Kallikrein-1 (1 Activities)

Discover Target: KLK1

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

Frequently Asked Questions

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 room temperature.

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

The CAS Number is E610236. InChIKey ALLYUHIQZKTLFG-RBUKOAKNSA-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.