(3S)-3-[[(2S,11S)-11-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-oxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid - Moligand™ , Inhibitor of granzyme B, CAS No., Inhibitor of granzyme B

CAS: S608914 Cat. No.: S608914 PubChem CID: 44310146

GRADE & PURITY Moligand™

Synonyms

compound 20

Storage

Room temperature

Specifications

Synonyms

compound 20

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of granzyme B

Names and Identifiers

• Canonical Smiles: CC[C@@H]([C@H](N(C(=O)C)C)C(=O)N[C@H]1CCc2c3N(C1=O)[C@@H](Cc3ccc2)C(=O)N[C@H](C(=O)c1nnc(o1)c1ccccc1)CC(=O)O)C
• InChIKey: UCXMBOHIKJZNMQ-GIYJSHOWSA-N
• INCHI: 1S/C34H38N6O8/c1-5-18(2)27(39(4)19(3)41)31(46)35-23-15-14-20-12-9-13-22-16-25(40(28(20)22)34(23)47)30(45)36-24(17-26(42)43)29(44)33-38-37-32(48-33)21-10-7-6-8-11-21/h6-13,18,23-25,27H,5,14-17H2,1-4H3,(H,35,46)(H,36,45)(H,42,43)/t18-,23-,24-,25-,27-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H]1CCC2=C3C(=CC=C2)C[C@H](N3C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)C4=NN=C(O4)C5=CC=CC=C5)N(C)C(=O)C
• PubChem CID: 44310146

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Isoleucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Indolecarboxylic acids and derivatives Benzazepines Beta amino acids and derivatives Aryl alkyl ketones Gamma-keto acids and derivatives Azepines N-acyl amines Benzene and substituted derivatives Tertiary carboxylic acid amides 1,3,4-oxadiazoles Heteroaromatic compounds Acetamides Lactams Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Carboxylic acids Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hybrid peptide - Isoleucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Indolecarboxylic acid derivative - Benzazepine - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Indole or derivatives - Gamma-keto acid - Aryl ketone - Aryl alkyl ketone - Azepine - Monocyclic benzene moiety - Fatty amide - Keto acid - N-acyl-amine - Fatty acyl - Benzenoid - Azole - Tertiary carboxylic acid amide - Acetamide - Heteroaromatic compound - Oxadiazole - 1,3,4-oxadiazole - Lactam - Ketone - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through 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)

GZMB Tchem Granzyme B (2 Activities)

Discover Target: GZMB

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

CASP3 Tchem Caspase-3 (1 Activities)

Discover Target: CASP3

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

CASP3 Tchem Caspase-3 (3632 Activities)

Discover Target: CASP3

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

Mechanisms of Action