CINPA 1 - ≥98%(HPLC) , CAS No.102636-74-8

CAS: 102636-74-8 Cat. No.: C287665 Peso molecular: 395.49

GRADE & PURITY ≥98%(HPLC)

Synonyms

CAR Inhibitor not PXR Activator 1 | [5-[(Diethylamino)acetyl]-10,11-dihydro-5H-dibenz[b,f]azepin-3-yl]carbamic acid ethyl ester

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

CAR Inhibitor not PXR Activator 1 | [5-[(Diethylamino)acetyl]-10, 11-dihydro-5H-dibenz[b, f]azepin-3-yl]carbamic acid ethyl ester

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent CAR antagonist (IC50= 70 nM). Exhibits >90-fold selectivity for CAR over pregnane X receptor (PXR). Also selective over a panel of other nuclear receptors including FXR, LXR, PPARγand RXR.

Condiciones de almacenamiento de almacenamiento

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.

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CCN(CC)CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OCC
• IUPAC Name: ethyl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
• InChIKey: AYQBYSPEGRYKFA-UHFFFAOYSA-N
• INCHI: 1S/C23H29N3O3/c1-4-25(5-2)16-22(27)26-20-10-8-7-9-17(20)11-12-18-13-14-19(15-21(18)26)24-23(28)29-6-3/h7-10,13-15H,4-6,11-12,16H2,1-3H3,(H,24,28)
• Isómeros SMILES: CCN(CC)CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OCC
• Peso molecular: 395.49
• Reaxy-Rn: 4847886
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4847886&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: Alpha amino acids and derivatives Azepines Benzenoids Tertiary carboxylic acid amides Carbamate esters Trialkylamines Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Alpha-amino acid or derivatives - Azepine - Benzenoid - Carbamic acid ester - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• 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

Objetivos asociados (humanos)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

NR1I3 Tchem Nuclear receptor subfamily 1 group I member 3 (655 Activities)

Discover Target: NR1I3

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 39.55, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 39.55, Max Conc. mM: 100
• Peso molecular: 395.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 395.221 Da
• Monoisotopic Mass: 395.221 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 551.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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