VRT-325 - Moligand™ , CAS No.815592-21-3

CAS: 815592-21-3 Cat. No.: V614783 PubChem CID: 11957831

GRADE & PURITY Moligand™

Synonyms

4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline | AKOS030228615 | VRT325 | VRT-325 | GTPL4340 | BDBM50289706 | 4-(cyclohexyloxy)-2-(1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethyl)quinazoline | VRT 325 | DTXSID004747

Storage

Room temperature

Specifications

Sinónimos

4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline | AKOS030228615 | VRT325 | VRT-325 | GTPL4340 | BDBM50289706 | 4-(cyclohexyloxy)-2-(1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethyl)quinazoline | VRT 325 | DTXSID004747

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Nomes e identificadores

• Sorrisos canónicos: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(c1nc(OC2CCCCC2)c2c(n1)cccc2)C
• IUPAC Name: 4-(cyclohexyloxy)-2-(1-{4-[(4-methoxybenzene)sulfonyl]piperazin-1-yl}ethyl)quinazoline
• InChIKey: FJNFVCAHHFNREI-UHFFFAOYSA-N
• INCHI: 1S/C27H34N4O4S/c1-20(30-16-18-31(19-17-30)36(32,33)23-14-12-21(34-2)13-15-23)26-28-25-11-7-6-10-24(25)27(29-26)35-22-8-4-3-5-9-22/h6-7,10-15,20,22H,3-5,8-9,16-19H2,1-2H3
• SMILES isoméricas: CC(C1=NC2=CC=CC=C2C(=N1)OC3CCCCC3)N4CCN(CC4)S(=O)(=O)C5=CC=C(C=C5)OC
• PubChem CID: 11957831

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Anisoles Methoxybenzenes Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers Aralkylamines Organosulfonamides Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Sulfonyls Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Quinazoline - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Pyrimidine - Organosulfonic acid amide - Heteroaromatic compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

Alvos associados (humanos)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2 Activities)

Discover Target: CFTR

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

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

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

HDAC7 Tclin Histone deacetylase 7 (1047 Activities)

Discover Target: HDAC7

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 510.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 510.23 Da
• Monoisotopic Mass: 510.23 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 786.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

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 815592-21-3. InChIKey FJNFVCAHHFNREI-UHFFFAOYSA-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.