SAFit1 - Moligand™,≥99% , CAS No.1643125-32-9

CAS: 1643125-32-9 Cat. No.: S648365 Summenformel: C₄₂H₅₃NO₁₁ Molekulargewicht: 747.87 PubChem CID: 86277875

GRADE & PURITY Moligand™, ≥99%

Synonyms

2-(3-((R)-1-(((S)-1-((S)-2-Cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

SAFit1 is a FK506 binding protein 51 ( FKBP51 )-specific inhibitor with a K i of 4±0.3 nM

Specifications

Synonyme

2-(3-((R)-1-(((S)-1-((S)-2-Cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid

Spezifikationen & Reinheit

Moligand™,≥99%

Biochemische und physiologische Mechanismen

SAFit1 is a FK506 binding protein 51 ( FKBP51 )-specific inhibitor with a K i of 4±0.3 nM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: COC1=C(C=C(C=C1)CCC(C2=CC(=CC=C2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(C4CCCCC4)C5=CC(=C(C(=C5)OC)OC)OC)OC
• IUPAC Name: 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
• InChIKey: OEQZPFWOEOOISR-AKTKKGGCSA-N
• INCHI: 1S/C42H53NO11/c1-48-34-20-18-27(22-35(34)49-2)17-19-33(29-14-11-15-31(23-29)53-26-38(44)45)54-42(47)32-16-9-10-21-43(32)41(46)39(28-12-7-6-8-13-28)30-24-36(50-3)40(52-5)37(25-30)51-4/h11,14-15,18,20,22-25,28,32-33,39H,6-10,12-13,16-17,19,21,26H2,1-5H3,(H,44,45)/t32-,33+,39-/m0/s1
• Isomere SMILES: COC1=C(C=C(C=C1)CC[C@H](C2=CC(=CC=C2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)C5=CC(=C(C(=C5)OC)OC)OC)OC
• PubChem CID: 86277875
• Molekulargewicht: 747.87

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Alpha amino acid esters Phenoxyacetic acid derivatives Benzyloxycarbonyls Dimethoxybenzenes Phenylacetamides N-acylpiperidines Piperidinecarboxylic acids Phenoxy compounds Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Carboxylic acid esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Alpha-amino acid ester - Phenoxyacetate - Alpha-amino acid or derivatives - Phenylacetamide - O-dimethoxybenzene - Dimethoxybenzene - Benzyloxycarbonyl - N-acyl-piperidine - Piperidinecarboxylic acid - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Piperidine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

FKBP1A Tclin Peptidyl-prolyl cis-trans isomerase FKBP1A (1 Activities)

Discover Target: FKBP1A

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

FKBP5 Tchem Peptidyl-prolyl cis-trans isomerase FKBP5 (3 Activities)

Discover Target: FKBP5

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

FKBP1A Tclin FK506-binding protein 1A (1014 Activities)

Discover Target: FKBP1A

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

FKBP4 Tchem FK506 binding protein 4 (257 Activities)

Discover Target: FKBP4

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

KB (17409 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : ≥ 300 mg/mL (401.14 mM)
• Molekulargewicht: 747.900 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 18
• Exact Mass: 747.362 Da
• Monoisotopic Mass: 747.362 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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