BMS-986120 - ≥98% , CAS No.1478712-37-6

CAS: 1478712-37-6 Cat. No.: B648440 Peso molecular: 513.59 PubChem CID: 72190270

GRADE & PURITY ≥98%

Synonyms

HY-19837 | SCHEMBL15348871 | WDT28B7071 | BMS 986120 | BDBM176061 | 4-(4-{[(6-methoxy-2-{2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl}-1-benzofuran-4-yl)oxy]methyl}-5-methyl-1,3-thiazol-2-yl)morpholine | 1478712-37-6 | EX-A3977 | Imidazo(2,1-b)-1,3,4-thi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

BMS-986120 is a first-in-class oral and reversible protease-activated receptor 4 ( PAR4 ) antagonist, with IC 50 s of 9.5 nM and 2.1 nM in human and monkey blood, respectively. BMS-986120 has potent and selective antiplatelet effects

In Vitro

BMS-986120 has high binding affinity to PAR4 expressed on HEK293 cells and inhibition of PAR4-induced calcium mobilization with an IC 50 of 0.56 nM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

In monkeys, BMS (1 mg/kg) does not inhibit PA induced by PAR1-AP, ADP and collagen, supporting selectivity. BMS (0.2, 0.5, 1 mg/kg) reduces TW by 35±5, 49±4, and 83±4%, respectively. Maximum KBT and MBT increases are only 2.2-fold and 1.8-fold, respectively . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 9.5 nM (PAR4, human), 2.1 nM (PAR4, monkey)

Specifications

Sinónimos

HY-19837 | SCHEMBL15348871 | WDT28B7071 | BMS 986120 | BDBM176061 | 4-(4-{[(6-methoxy-2-{2-methoxyimidazo[2, 1-b][1, 3, 4]thiadiazol-6-yl}-1-benzofuran-4-yl)oxy]methyl}-5-methyl-1, 3-thiazol-2-yl)morpholine | 1478712-37-6 | EX-A3977 | Imidazo(2, 1-b)-1, 3, 4-thi

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

BMS-986120 is a first-in-class oral and reversible protease-activated receptor 4 ( PAR4 ) antagonist, with IC 50 s of 9.5 nM and 2.1 nM in human and monkey blood, respectively. BMS-986120 has potent and selective antiplatelet effects.

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

ANTAGONIST

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(N=C(S1)N2CCOCC2)COC3=CC(=CC4=C3C=C(O4)C5=CN6C(=N5)SC(=N6)OC)OC
• IUPAC Name: 4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methyl-1,3-thiazol-2-yl]morpholine
• InChIKey: MINMDCMSHDBHKG-UHFFFAOYSA-N
• INCHI: 1S/C23H23N5O5S2/c1-13-17(25-21(34-13)27-4-6-31-7-5-27)12-32-18-8-14(29-2)9-19-15(18)10-20(33-19)16-11-28-22(24-16)35-23(26-28)30-3/h8-11H,4-7,12H2,1-3H3
• Isómeros SMILES: CC1=C(N=C(S1)N2CCOCC2)COC3=CC(=CC4=C3C=C(O4)C5=CN6C(=N5)SC(=N6)OC)OC
• CAS alternativo: 1478712-37-6
• PubChem CID: 72190270
• Términos de entrada MeSH: 4-(4-((6-methoxy-2-(2-methoxyimidazo(2,1-b)(1,3,4)thiadiazol-6-yl)-1-benzofuran-4-yl)oxymethyl)-5-methyl-1,3-thiazol-2-yl)morpholine;BMS-986120
• Peso molecular: 513.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Dialkylarylamines Anisoles 2,4,5-trisubstituted thiazoles Alkyl aryl ethers N-substituted imidazoles Morpholines 2-amino-1,3-thiazoles Thiadiazoles Heteroaromatic compounds Furans Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - 2,4,5-trisubstituted 1,3-thiazole - Anisole - Phenol ether - Dialkylarylamine - Alkyl aryl ether - Morpholine - N-substituted imidazole - Oxazinane - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Thiadiazole - Thiazole - Furan - Azole - Imidazole - Oxacycle - Azacycle - Dialkyl ether - Ether - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen 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)

F2RL3 Tchem Proteinase-activated receptor 4 (9 Activities)

Discover Target: F2RL3

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)

Discover Target: CYP2C8

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

F2R Tclin Proteinase-activated receptor 1 (1799 Activities)

Discover Target: F2R

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

F2RL3 Tchem Proteinase activated receptor 4 (1491 Activities)

Discover Target: F2RL3

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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

F2RL1 Tchem Proteinase-activated receptor 2 (703 Activities)

Discover Target: F2RL1

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Cynomolgus monkey (4946 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 3.33 mg/mL (6.48 mM; ultrasonic and warming and heat to 80°C)
• Peso molecular: 513.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 513.114 Da
• Monoisotopic Mass: 513.114 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 724.000
• 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