LY 3000328 - Moligand™,≥98% , CAS No.1373215-15-6

CAS: 1373215-15-6 Cat. No.: L649222 Formula: C₂₅H₂₉FN₄O₅ Peso molecolare: 484.52 Numero EC: 188-311-9

GRADE & PURITY Moligand™, ≥98%

Synonyms

(3R,4S)-4-(4-Fluorobenzamido)-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl methylcarbamate | AKOS030526459 | LY3000328 | LY-3000328 | Cathepsin S inhibitorCathepsin S inhibitor | Z-FL-COCHO | C72497 | EX-A2231 | SCHEMBL2618738 | (3R,

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Panoramica

LY 3000328 (Z-FL-COCHO) is a potent and selective Cathepsin S (Cat S) inhibitor with IC50s of 7.7 and 1.67 nM for hCat S and mCat S, respectively.

Specifications

Sinonimi

(3R,4S)-4-(4-Fluorobenzamido)-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl methylcarbamate | AKOS030526459 | LY3000328 | LY-3000328 | Cathepsin S inhibitorCathepsin S inhibitor | Z-FL-COCHO | C72497 | EX-A2231 | SCHEMBL2618738 | (3R,

Specifiche e purezza

Moligand™,≥98%

Meccanismi biochimici e fisiologici

LY3000328 is an active, non-covalent, potent and selective cathepsin S (Cat S, Cat-S, CatS, CTSS) inhibitor (human/mouse CatS IC50 = 7.7/1.67 nM) that targets the S2 and S3 subsites without interacting with the active site Cys25. LY3000328 prevents high g

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CNC(=O)OC1COC2=C(C1NC(=O)C3=CC=C(C=C3)F)C=C(C=C2)N4CCN(CC4)C5COC5
• IUPAC Name: [(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate
• InChIKey: NDEBZCZEAVMSQF-GOTSBHOMSA-N
• INCHI: 1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1
• Isomeri SMILES: CNC(=O)O[C@H]1COC2=C([C@@H]1NC(=O)C3=CC=C(C=C3)F)C=C(C=C2)N4CCN(CC4)C5COC5
• CAS alternativo: 1373215-15-6
• Termini MeSH: LY3000328
• Peso molecolare: 484.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: 1-benzopyrans 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Dialkylarylamines Alkyl aryl ethers Fluorobenzenes N-alkylpiperazines Aryl fluorides Carbamate esters Trialkylamines Secondary carboxylic acid amides Oxetanes Organic carbonic acids and derivatives Dialkyl ethers Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Chromane - Benzopyran - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 1-benzopyran - Benzamide - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-alkylpiperazine - Alkyl aryl ether - Halobenzene - Fluorobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carbamic acid ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Oxetane - Carboxamide group - Carbonic acid derivative - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organofluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Organohalogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

Obiettivi associati (umani)

CTSS Tchem Cathepsin S (1 Activities)

Discover Target: CTSS

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CTSS Tchem Cathepsin S (3285 Activities)

Discover Target: CTSS

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Canis familiaris (36305 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

MDCK (10148 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Liver microsome (341 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : ≥ 50 mg/mL (103.19 mM)
• Peso molecolare: 484.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 484.212 Da
• Monoisotopic Mass: 484.212 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 739.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1373215-15-6, the molecular formula is C25H29FN4O5, and the molecular weight is 484.52 g/mol. InChIKey NDEBZCZEAVMSQF-GOTSBHOMSA-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.