BMS-779788 - ≥99% , CAS No.918348-67-1

CAS: 918348-67-1 Cat. No.: B647009 Fórmula: C₂₈H₂₉ClN₂O₃S Peso molecular: 509.06 PubChem CID: 59251511

CALIDAD & PUREZA ≥99%

Synonyms

A903300 | N16812 | EX-A5104 | BDBM50034775 | BMS 788 | XL652 | UNII-FB7ZTJ8M8A | HY-19919 | Floral FC 95 (*potassium salt*) | EXEL 04286652 | AB-131/40227350 | MS-29454 | 1H-Imidazole-4-methanol,2-[1-(2-chlorophenyl)-1-methylethyl]-a,a-dimethyl-1-[3'-(met

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

BMS-779788 is a LXR partial agonist with IC 50 values of 68 nM for LXR α and 14 nM for LXR β .

In Vitro

The LXR selective partial agonist BMS-779788 is identified with potent induction of ATP binding transporters ABCA1 and ABCG1 in human whole blood (EC 50 =1.2 μM, 55% efficacy). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

BMS-779788 induces LXR target genes in blood in vivo with an EC 50 =610 nM, a value similar to its in vitro blood gene induction potency. BMS-779788 is 29- and 12-fold less potent than the full agonist T0901317 in elevating plasma triglyceride and LDL cholesterol, respectively, with similar results for plasma cholesteryl ester transfer protein and apolipoprotein B . In mice BMS-779788 displays peripheral induction of ABCA1 at 3 and 10 mpk doses with no significant elevation of plasma or hepatic triglycerides at these doses, showing an improved profile compared to a full pan-agonist. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 68 nM (LXR α ),14 nM (LXR β )

Especificaciones

Sinónimos

A903300 | N16812 | EX-A5104 | BDBM50034775 | BMS 788 | XL652 | UNII-FB7ZTJ8M8A | HY-19919 | Floral FC 95 (*potassium salt*) | EXEL 04286652 | AB-131/40227350 | MS-29454 | 1H-Imidazole-4-methanol,2-[1-(2-chlorophenyl)-1-methylethyl]-a,a-dimethyl-1-[3'-(met

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

BMS-779788 is a LXR partial agonist with IC 50 values of 68 nM for LXR α and 14 nM for LXR β .

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.

Tipo de acción

AGONIST

Pureza

≥99%

Nombres e identificadores

Sonrisas canónicas

CC(C)(C1=CC=CC=C1Cl)C2=NC(=CN2C3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C)C(C)(C)O

IUPAC Name

2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol

InChIKey

JLPURTXCSILYLW-UHFFFAOYSA-N

INCHI

1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3

Isómeros SMILES

CC(C)(C1=CC=CC=C1Cl)C2=NC(=CN2C3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C)C(C)(C)O

CAS alternativo

918348-67-1

PubChem CID

59251511

Términos de entrada MeSH

2-(2-(1-(2-chlorophenyl)-1-methylethyl)-1-(3'-(methylsulfonyl)-4-biphenylyl)-1H-imidazol-4-yl)-2-propanol;BMS-779788;EXEL-04286652

Peso molecular

509.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenylimidazoles Benzenesulfonyl compounds Phenylpropanes 1,2,4-trisubstituted imidazoles Chlorobenzenes N-substituted imidazoles Aryl chlorides Tertiary alcohols Heteroaromatic compounds Sulfones Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - 1-phenylimidazole - Phenylpropane - Benzenesulfonyl group - 1,2,4-trisubstituted-imidazole - Trisubstituted imidazole - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - N-substituted imidazole - Imidazole - Tertiary alcohol - Sulfonyl - Sulfone - Heteroaromatic compound - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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)

NR1H2 Tchem Oxysterols receptor LXR-beta (1 Activities)

Discover Target: NR1H2

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

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

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

NR1H3 Tchem LXR-alpha (2891 Activities)

Discover Target: NR1H3

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

ORM1 Tbio Alpha-1-acid glycoprotein 1 (19 Activities)

Discover Target: ORM1

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

NR1H2 Tchem LXR-beta (3841 Activities)

Discover Target: NR1H2

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

U2OS (164939 Activities)

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

Liver (3974 Activities)

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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

RXRA Tclin Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (97 Activities)

Discover Target: RXRA

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

RXRA Tclin Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (132 Activities)

Discover Target: RXRA

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

NR1H3 Tchem Liver X receptor (296 Activities)

Discover Target: NR1H3

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

HEK-293T (167025 Activities)

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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

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

Mus musculus (284745 Activities)

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

Cynomolgus monkey (4946 Activities)

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

Plasma (328 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (196.44 mM; Need ultrasonic)
• Peso molecular: 509.100 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 508.159 Da
• Monoisotopic Mass: 508.159 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 819.000
• 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