B3C - Moligand™ , Inhibitor of serine protease 8, CAS No.B607907, Inhibitor of serine protease 8

CAS: B607907 Cat. No.: B607907 PubChem CID: 24892831

GRADE & PURITY Moligand™

Synonyms

compound 23

Storage

Room temperature

Specifications

Synonyms

compound 23

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of serine protease 8

Names and Identifiers

• Canonical Smiles: NCCCC[C@@H](C(c1nc2c(o1)cccc2)(O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)OCc1ccccc1)CCc1ccccc1)OCc1ccc(cc1)C
• IUPAC Name: benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1,1-dihydroxyhexan-2-yl]carbamoyl]-4-[(4-methylphenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
• InChIKey: KGNDCEVUMONOKF-UGPLYTSKSA-N
• INCHI: 1S/C44H51N5O8/c1-30-19-21-33(22-20-30)28-55-34-26-37(40(50)48-39(18-10-11-25-45)44(53,54)42-46-35-16-8-9-17-38(35)57-42)49(27-34)41(51)36(24-23-31-12-4-2-5-13-31)47-43(52)56-29-32-14-6-3-7-15-32/h2-9,12-17,19-22,34,36-37,39,53-54H,10-11,18,23-29,45H2,1H3,(H,47,52)(H,48,50)/t34-,36-,37+,39+/m1/s1
• Isomeric SMILES: CC1=CC=C(C=C1)CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(C5=NC6=CC=CC=C6O5)(O)O
• PubChem CID: 24892831

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: Proline and derivatives Alpha amino acid amides Benzyloxycarbonyls Benzoxazoles Benzylethers Pyrrolidinecarboxamides N-acylpyrrolidines Toluenes Aralkylamines Tertiary carboxylic acid amides Oxazoles Carbamate esters Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Carbonyl compounds Aromatic alcohols Organic oxides Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Proline or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Benzoxazole - Benzylether - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Aralkylamine - Toluene - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Tertiary carboxylic acid amide - Pyrrolidine - Azole - Oxazole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Oxacycle - Ether - Dialkyl ether - Aromatic alcohol - Primary aliphatic amine - Carbonyl group - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Organic oxygen 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)

PRSS8 Tchem Prostasin (1 Activities)

Discover Target: PRSS8

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