Pimecrolimus - Moligand™, ≥96% , CAS No.137071-32-0

CAS: 137071-32-0 Cat. No.: P1491700 Peso molecular: 810.45 Número EC: 603-999-7

GRADE & PURITY Moligand™, ≥96%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Pimecrolimus (SDZ-ASM 981) is a potent, nonsteroid and orally active calcineurin inhibitor with a Ki of 117 nM. Pimecrolimus shows anti-inflammatory activity.

Specifications

Especificaciones y pureza

Moligand™, ≥96%

Mecanismos bioquímicos y fisiológicos

A macrolactam ascomycin derivative which inhibits production of pro-inflammatory cytokines by T cells and mast cells.

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥96%

Propiedades del producto

• ALogP: 3.8

Nombres e identificadores

• Sonrisas canónicas: CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C
• IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• InChIKey: KASDHRXLYQOAKZ-XDSKOBMDSA-N
• INCHI: 1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1
• Isómeros SMILES: CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\C
• Peso molecular: 810.45
• Reaxy-Rn: 25496615
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25496615&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Macrolide lactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Macrolide lactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolide lactams
• Alternative Parents: Alpha amino acid esters Macrolides and analogues Cyclohexyl halides Oxanes Piperidines Tertiary carboxylic acid amides Carboxylic acid esters Cyclic ketones Hemiacetals Lactams Lactones Secondary alcohols Oxacyclic compounds Azacyclic compounds Dialkyl ethers Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Alkyl chlorides Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Macrolide lactam - Alpha-amino acid ester - Macrolide - Alpha-amino acid or derivatives - Cyclohexyl halide - Oxane - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Hemiacetal - Ketone - Lactam - Lactone - Secondary alcohol - Cyclic ketone - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organochloride - Alkyl halide - Alkyl chloride - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organohalogen compound - Alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO 162 mg/mL Water <1 mg/mL Ethanol 162 mg/mL
• Sensibilidad: Light sensitive
• Peso molecular: 810.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 809.448 Da
• Monoisotopic Mass: 809.448 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1440.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1