Calpeptin - Moligand™, ≥95% , Inhibitor of calpain 1;Inhibitor of cathepsin K, CAS No.117591-20-5, Inhibitor of calpain 1;Inhibitor of cathepsin K

CAS: 117591-20-5 Cat. No.: C274691 Formule: C₂₀H₃₀N₂O₄ Poids moléculaire: 362.47

GRADE & PURITY Moligand™, ≥95%

Synonyms

Isopentanal | KBio3_000476 | Benzylcarbonyl-leu-nleu-H | EX-A2217 | HMS3675M09 | IDI1_033988 | N-benzyloxycarbonyl-L-leucyl-L-norleucinal | 18X9FR245W | 3-Bromo-propionic acid | CCG-207843 | benzyl N-[(1S)-1-[[(1S)-1-formylpentyl]carbamoyl]-3-methyl-butyl

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

Isopentanal | KBio3_000476 | Benzylcarbonyl-leu-nleu-H | EX-A2217 | HMS3675M09 | IDI1_033988 | N-benzyloxycarbonyl-L-leucyl-L-norleucinal | 18X9FR245W | 3-Bromo-propionic acid | CCG-207843 | benzyl N-[(1S)-1-[[(1S)-1-formylpentyl]carbamoyl]-3-methyl-butyl

Spécifications et pureté

Moligand™, ≥95%

Mécanismes biochimiques et physiologiques

Potent, cell-permeable calpain inhibitor, a Ca 2+ -dependent protease. K i values are 34 and 52 nM for μ- and m-calpains, respectively. Demonstrates neuroprotective effects suggesting ability to cross the blood-brain barrier.

Conditions de stockage de stockage

Store at -20°C,Desiccated

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of calpain 1;Inhibitor of cathepsin K

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one week. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureté

≥95%

Noms et identifiants

Pubchem Sid

504754700

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754700

Sourires canoniques

CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1

IUPAC Name

benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate

InChIKey

PGGUOGKHUUUWAF-ROUUACIJSA-N

INCHI

1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1

Isomères SMILES

CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1

Poids moléculaire

362.47

Reaxy-Rn

11932732

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11932732&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: amino acid amide

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

Cibles associées (humaines)

CTSL Tclin Cathepsin L1 (1 Activities)

Discover Target: CTSL

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

CTSK Tchem Cathepsin K (2 Activities)

Discover Target: CTSK

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

CAPN1 Tchem Calpain-1 catalytic subunit (6 Activities)

Discover Target: CAPN1

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

CTSK Tchem Cathepsin K (3011 Activities)

Discover Target: CTSK

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

HeLa (62764 Activities)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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

SMAD2 Tbio Mothers against decapentaplegic homolog 2 (9 Activities)

Discover Target: SMAD2

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

HK-2 (249 Activities)

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

Cibles associées (non humaines)

CTSL Cathepsin L (58 Activities)

Discover Target: CTSL

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Human rhinovirus sp. (1587 Activities)

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

COS-7 (515 Activities)

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PC-12 (7051 Activities)

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

H4 (48 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

SARS-CoV-2 (38078 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in ethanol to 100 mM and in DMSO to 100mM
• Poids moléculaire: 362.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 362.221 Da
• Monoisotopic Mass: 362.221 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 434.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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