dTAG-13 - Moligand™ , cereblon, CAS No.D609997, cereblon

CAS: D609997 Cat. No.: D609997 PubChem CID: 124187630

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Mecanismo de ação

cereblon

Nomes e identificadores

Sorrisos canónicos

CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1ccccc1OCC(=O)NCCCCCCOc1cccc2c1C(=O)N(C2=O)C1CCC(=O)NC1=O)CCc1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC

IUPAC Name

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

InChIKey

BJFBRLAWLPZOMJ-QHVFGHLPSA-N

INCHI

1S/C57H68N4O15/c1-7-37(36-32-47(71-4)52(73-6)48(33-36)72-5)54(65)60-29-14-12-19-41(60)57(68)76-43(25-22-35-23-26-44(69-2)46(31-35)70-3)38-17-10-11-20-42(38)75-34-50(63)58-28-13-8-9-15-30-74-45-21-16-18-39-51(45)56(67)61(55(39)66)40-24-27-49(62)59-53(40)64/h10-11,16-18,20-21,23,26,31-33,37,40-41,43H,7-9,12-15,19,22,24-25,27-30,34H2,1-6H3,(H,58,63)(H,59,62,64)/t37-,40?,41-,43+/m0/s1

SMILES isoméricas

CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4OCC(=O)NCCCCCCOC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O

PubChem CID

124187630

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Alpha amino acid esters Phthalimides Phenylacetamides Dimethoxybenzenes Benzyloxycarbonyls Piperidinecarboxylic acids Phenylpropanes N-acylpiperidines Isoindoles Piperidinediones Phenoxy compounds Anisoles Delta lactams Alkyl aryl ethers N-substituted carboxylic acid imides Tertiary carboxylic acid amides N-unsubstituted carboxylic acid imides Dicarboximides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Alpha-amino acid ester - Phthalimide - O-dimethoxybenzene - Dimethoxybenzene - Phenylacetamide - Isoindolone - Benzyloxycarbonyl - Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Phenylpropane - N-acyl-piperidine - Isoindole or derivatives - Isoindole - Isoindoline - Phenoxy compound - Methoxybenzene - Piperidinedione - Phenol ether - Anisole - Piperidinone - Delta-lactam - Alkyl aryl ether - Benzenoid - Piperidine - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Secondary carboxylic acid amide - Lactam - Carboxylic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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)

CRBN Tclin Protein cereblon (0 Activities)

Discover Target: CRBN

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 1049.200 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 27
• Exact Mass: 1048.47 Da
• Monoisotopic Mass: 1048.47 Da
• Topological Polar Surface Area: 224.000 Ų
• Heavy Atom Count: 76
• Formal Charge: 0
• Complexity: 1930.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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 D609997. InChIKey BJFBRLAWLPZOMJ-QHVFGHLPSA-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.