AP 1903 - ≥98%(HPLC) , CAS No.195514-63-7

CAS: 195514-63-7 Cat. No.: A287533 Formule: C₇₈H₉₈N₄O₂₀ Poids moléculaire: 1411.65

GRADE & PURITY ≥98%(HPLC)

Synonyms

DB04974 | HY-N9497 | RIMIDUCID [USAN] | AC-35487 | Rimiducid [USAN:INN] | HY-16046 | AKOS025286124 | AP1903 | AP-1903 | Rimiducid [INN] | DTXSID80173226 | 2-Piperidinecarboxylic acid, 1-((2S)-1-oxo-2-(3,4,5-trimethoxyphenyl)butyl)-, 2,2'-(1,2-ethanediylbi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

DB04974 | HY-N9497 | RIMIDUCID [USAN] | AC-35487 | Rimiducid [USAN:INN] | HY-16046 | AKOS025286124 | AP1903 | AP-1903 | Rimiducid [INN] | DTXSID80173226 | 2-Piperidinecarboxylic acid, 1-((2S)-1-oxo-2-(3,4,5-trimethoxyphenyl)butyl)-, 2,2'-(1,2-ethanediylbi

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Chemical protein dimerizer for use in FKBP fusion protein systems. Induces apoptosis in cells expressing a fusion protein consisting of FKBPF36Vand intracellular domain of Fas receptor with high potency (EC50= 0.1 nM). Exhibits >50-fold selectivity for FK

Conditions de stockage de stockage

Store at -20°C

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.

Type d'action

ACTIVATOR

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

528763107

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)NCCNC(=O)COC5=CC=CC(=C5)C(CCC6=CC(=C(C=C6)OC)OC)OC(=O)C7CCCCN7C(=O)C(CC)C8=CC(=C(C(=C8)OC)OC)OC

IUPAC Name

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

InChIKey

GQLCLPLEEOUJQC-ZTQDTCGGSA-N

INCHI

1S/C78H98N4O20/c1-13-57(53-43-67(93-7)73(97-11)68(44-53)94-8)75(85)81-37-17-15-25-59(81)77(87)101-61(31-27-49-29-33-63(89-3)65(39-49)91-5)51-21-19-23-55(41-51)99-47-71(83)79-35-36-80-72(84)48-100-56-24-20-22-52(42-56)62(32-28-50-30-34-64(90-4)66(40-50)92-6)102-78(88)60-26-16-18-38-82(60)76(86)58(14-2)54-45-69(95-9)74(98-12)70(46-54)96-10/h19-24,29-30,33-34,39-46,57-62H,13-18,25-28,31-32,35-38,47-48H2,1-12H3,(H,79,83)(H,80,84)/t57-,58-,59-,60-,61+,62+/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)NCCNC(=O)COC5=CC=CC(=C5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC

Poids moléculaire

1411.65

Reaxy-Rn

55679100

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55679100&ln=

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

HT-1080 (3966 Activities)

Explore this target

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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 141.16, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 141.16, Max Conc. mM: 100
• Poids moléculaire: 1411.600 g/mol
• XLogP3: 11.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 39
• Exact Mass: 1410.68 Da
• Monoisotopic Mass: 1410.68 Da
• Topological Polar Surface Area: 262.000 Ų
• Heavy Atom Count: 102
• Formal Charge: 0
• Complexity: 2330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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