AP1867 - Moligand™, ≥99% , CAS No.195514-23-9

CAS: 195514-23-9 Cat. No.: A648821 Formule: C₃₈H₄₇NO₁₁ Poids moléculaire: 693.78 Numéro CE: 961-438-4 PubChem CID: 444590

GRADE & PURITY Moligand™, ≥99%

Synonyms

AP-1867 | AP 1867 | 2-(3-((R)-3-(3,4-Dimethoxyphenyl)-1-(((S)-1-((S)-2-(3,4,5-trimethoxyphenyl)butanoyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

AP1867 is a synthetic FKBP12 F36V -directed ligand

Specifications

Synonymes

AP-1867 | AP 1867 | 2-(3-((R)-3-(3,4-Dimethoxyphenyl)-1-(((S)-1-((S)-2-(3,4,5-trimethoxyphenyl)butanoyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid

Spécifications et pureté

Moligand™, ≥99%

Mécanismes biochimiques et physiologiques

AP1867 is a synthetic FKBP12 F36V -directed ligand.

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: CCC(C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCCC2C(=O)OC(CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)O
• IUPAC Name: 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• InChIKey: XCCRAOPQCACRFC-OIFRRMEBSA-N
• INCHI: 1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
• Isomères SMILES: 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=C4)OCC(=O)O
• PubChem CID: 444590
• Poids moléculaire: 693.78

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 Phenoxyacetic acid derivatives Phenylacetamides Dimethoxybenzenes Benzyloxycarbonyls Piperidinecarboxylic acids Phenylpropanes N-acylpiperidines Phenoxy compounds Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Alpha-amino acid ester - Phenoxyacetate - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Phenylacetamide - Dimethoxybenzene - O-dimethoxybenzene - N-acyl-piperidine - Phenylpropane - Piperidinecarboxylic acid - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Cibles associées (humaines)

FKBP1A Tclin Peptidyl-prolyl cis-trans isomerase FKBP1A (4 Activities)

Discover Target: FKBP1A

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 100 mg/mL (144.14 mM; ultrasonic and warming and heat to 60°C)
• Poids moléculaire: 693.800 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 18
• Exact Mass: 693.315 Da
• Monoisotopic Mass: 693.315 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1050.000
• 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