BMS-582949 hydrochloride - ≥98% , CAS No.912806-16-7

CAS: 912806-16-7 Cat. No.: B649850 Formula: C₂₂H₂₇ClN₆O₂ Peso molecolare: 442.94 PubChem CID: 11848302

GRADE & PURITY ≥98%

Synonyms

912806-16-7 (HCl) | UNII-3Z6GAP3R9Q | 4-[5-(Cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide hydrochloride | BMS-582949 (hydrochloride) | BMS 582949 hydrochloride | AS-35330 | BMS 582949 HCL | 4-((5-(cycl

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Panoramica

BMS-582949 hydrochloride is an orally active and highly selective p38α MAPK inhibitor, with an IC 50 of 13 nM. BMS-582949 hydrochloride displays a significantly improved pharmacokinetic profile and is effective in inflammatory disease

In Vitro

BMS-582949 displays a p38α IC 50 of 13 nM and a cellular TNFα IC 50 of 50 nM. BMS-582949 is a weak inhibitor of CYP3A4 BMS-582949 displays >2000-fold selectivity for p38α over a diverse panel of 57 kinases that include serine kinases, nonreceptor tyrosine kinases, receptor tyrosine kinases, and the p38γ and δ isoforms. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

BMS-582949 (5-100 mg/kg, orally) is effective in both the acute murine model of inflammation and rat adjuvant arthritis model despite its slightly reduced potency . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male Sprague-Dawley rats (250-300 g) adjuvant arthritis model . Dosage: 1, 10, 100 mg/kg. Administration: Orally once daily (from day 11 to day 19). Result: Displayed dose-dependent reduction in paw swelling with qd dosing, with efficacy observed at doses of 10 and 100 mg/kg.

Form:Solid

IC50& Target:p38α MAPK 13 nM (IC 50 ) TNFα 50 nM (IC 50 , in cells)

Specifications

Sinonimi

912806-16-7 (HCl) | UNII-3Z6GAP3R9Q | 4-[5-(Cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide hydrochloride | BMS-582949 (hydrochloride) | BMS 582949 hydrochloride | AS-35330 | BMS 582949 HCL | 4-((5-(cycl

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

BMS-582949 hydrochloride is an orally active and highly selective p38α MAPK inhibitor, with an IC 50 of 13 nM. BMS-582949 hydrochloride displays a significantly improved pharmacokinetic profile and is effective in inflammatory disease.

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CCCNC(=O)C1=CN2C(=C1C)C(=NC=N2)NC3=C(C=CC(=C3)C(=O)NC4CC4)C.Cl

IUPAC Name

4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;hydrochloride

InChIKey

BIYQUPNVBIOJIY-UHFFFAOYSA-N

INCHI

1S/C22H26N6O2.ClH/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16;/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27);1H

Isomeri SMILES

CCCNC(=O)C1=CN2C(=C1C)C(=NC=N2)NC3=C(C=CC(=C3)C(=O)NC4CC4)C.Cl

CAS alternativo

912806-16-7

PubChem CID

11848302

Peso molecolare

442.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzoic acids and derivatives
• Alternative Parents: Benzamides Pyrrolo[2,1-f][1,2,4]triazines p-Toluamides Pyrrole carboxamides Benzoyl derivatives Aniline and substituted anilines Imidolactams 1,2,4-triazines Substituted pyrroles Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Pyrrolotriazine - Pyrrolo[2,1-f][1,2,4]triazine - Benzamide - P-toluamide - Toluamide - Pyrrole-3-carboxylic acid or derivatives - Pyrrole-3-carboxamide - Aniline or substituted anilines - Benzoyl - Toluene - Imidolactam - Triazine - 1,2,4-triazine - Substituted pyrrole - Pyrrole - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Hydrochloride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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

Proprietà chimiche e fisiche

• Solubilità: DMSO : 25 mg/mL (56.44 mM; Need ultrasonic)
• Peso molecolare: 442.900 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 442.188 Da
• Monoisotopic Mass: 442.188 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 627.000
• 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: 2

XLogP3