dFKBP-1 - ≥95% , CAS No.1799711-22-0

CAS: 1799711-22-0 Cat. No.: D648907 분자식: C₅₃H₆₄N₆O₁₄ 분자량: 1009.11 PubChem CID: 121427836

등급 & 순도 ≥95%

Synonyms

DTXSID901098019 | dFKBP-1 | MS-31862 | 2-Piperidinecarboxylic acid, 1-(3,3-dimethyl-1,2-dioxopentyl)-, (1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[4-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetyl]amino]butyl]amino]-1,4-dio

Storage

Store at 2-8°C

Shipped In

Wet ice

Application

PROTAC

개요

dFKBP-1 is a potent and PROTAC-based FKBP12 degrader. dFKBP-1 incorporates the ligand SLF of FKBP12 , the Thalidomide based Cereblon ligand and a linker

In Vitro

dFKBP-1 potently decreases FKBP12 abundance in MV4;11 cells, leading to over 80% reduction of FKBP12 at 0.1 μM and 50% reduction at 0.01 μM. As with dBET1, destabilization of FKBP12 by dFKBP-1 is rescued by pre-treatment with Carfilzomib, MLN4924, free SLF or free Thalidomide. Cereblon (CRBN)-dependent degradation is established using previously published isogenic 293FT cell lines which are wild-type (293FT-WT) or deficient (293FT-CRBN −/− ) for CRBN. Treatment of 293FT-WT cells with dFKBP-1 induces potent, dose-dependent degradation of FKBP12, whereas 293FT-CRBN −/− are unaffected. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Cereblon FKBP

사양

동의어

DTXSID901098019 | dFKBP-1 | MS-31862 | 2-Piperidinecarboxylic acid, 1-(3,3-dimethyl-1,2-dioxopentyl)-, (1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[4-[[2-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]oxy]acetyl]amino]butyl]amino]-1,4-dio

사양 및 순도

≥95%

생화학 및 생리적 메커니즘

dFKBP-1 is a potent and PROTAC-based FKBP12 degrader. dFKBP-1 incorporates the ligand SLF ( HY-114872 ) of FKBP12 , the Thalidomide based Cereblon ligand and a linker.

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

이름과 식별자

정식 스마일

CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCC2=CC(=C(C=C2)OC)OC)C3=CC(=CC=C3)NC(=O)CCC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O

IUPAC Name

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

InChIKey

RIBCWKRMNKOGRN-GGJINPDOSA-N

INCHI

1S/C53H64N6O14/c1-6-53(2,3)47(64)51(68)58-28-10-7-16-37(58)52(69)73-38(21-18-32-19-22-39(70-4)41(29-32)71-5)33-13-11-14-34(30-33)56-43(61)25-24-42(60)54-26-8-9-27-55-45(63)31-72-40-17-12-15-35-46(40)50(67)59(49(35)66)36-20-23-44(62)57-48(36)65/h11-15,17,19,22,29-30,36-38H,6-10,16,18,20-21,23-28,31H2,1-5H3,(H,54,60)(H,55,63)(H,56,61)(H,57,62,65)/t36?,37-,38+/m0/s1

이성체 SMILES

CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC2=CC(=C(C=C2)OC)OC)C3=CC(=CC=C3)NC(=O)CCC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O

대체 CAS

1799711-22-0

PubChem CID

121427836

분자량

1009.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: 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 Dimethoxybenzenes Benzyloxycarbonyls Piperidinecarboxylic acids N-acylpiperidines Isoindoles Anilides Piperidinediones Phenoxy compounds N-arylamides Anisoles Delta lactams Alkyl aryl ethers N-substituted carboxylic acid imides N-acyl amines Tertiary carboxylic acid amides N-unsubstituted carboxylic acid imides Dicarboximides Secondary carboxylic acid amides Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Alpha-amino acid ester - Phthalimide - O-dimethoxybenzene - Dimethoxybenzene - Isoindolone - Benzyloxycarbonyl - Alpha-amino acid or derivatives - Anilide - Piperidinecarboxylic acid - N-acyl-piperidine - Isoindole or derivatives - Isoindole - Isoindoline - Phenoxy compound - Methoxybenzene - N-arylamide - Piperidinedione - Phenol ether - Anisole - Piperidinone - Delta-lactam - Alkyl aryl ether - Fatty acyl - Benzenoid - Piperidine - Carboxylic acid imide, n-substituted - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Secondary carboxylic acid amide - Lactam - Ketone - 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
• 설명: 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

화학 및 물리적 특성

• 용해성: DMSO : 100 mg/mL (99.10 mM; Need ultrasonic)
• 분자량: 1009.100 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 25
• Exact Mass: 1008.45 Da
• Monoisotopic Mass: 1008.45 Da
• Topological Polar Surface Area: 262.000 Ų
• Heavy Atom Count: 73
• Formal Charge: 0
• Complexity: 2010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 1799711-22-0, the molecular formula is C53H64N6O14, and the molecular weight is 1009.11 g/mol. InChIKey RIBCWKRMNKOGRN-GGJINPDOSA-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.