belvarafenib - Moligand™ , RAF serine/threonine protein kinase inhibitor, CAS No.1446113-23-0, RAF serine/threonine protein kinase inhibitor

CAS: 1446113-23-0 Cat. No.: B607982 Summenformel: C₂₃H₁₆ClFN₆OS Molekulargewicht: 478.93

GRADE & PURITY Moligand™

Synonyms

MFCD31731098 | SCHEMBL15066408 | Estrogin | 31M3WLJ3KG | 4-Amino-N-[1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide | D81081 | 4-Amino-N-(1-(3-chloro-2-fluorophenylamino)-6-methylisoquinolin-5-yl)thieno[3,

Storage

Room temperature

Specifications

Synonyme

MFCD31731098 | SCHEMBL15066408 | Estrogin | 31M3WLJ3KG | 4-Amino-N-[1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide | D81081 | 4-Amino-N-(1-(3-chloro-2-fluorophenylamino)-6-methylisoquinolin-5-yl)thieno[3,

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

RAF serine/threonine protein kinase inhibitor

Produkteigenschaften

• ALogP: 5.121
• hba_count: 4
• HBD-Zahl: 3
• Rotationsfähige Bindung: 4

Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C2=C(C=C1)C(=NC=C2)NC3=C(C(=CC=C3)Cl)F)NC(=O)C4=CSC5=C4N=CN=C5N
• IUPAC Name: 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
• InChIKey: KVCQTKNUUQOELD-UHFFFAOYSA-N
• INCHI: 1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
• Isomere SMILES: CC1=C(C2=C(C=C1)C(=NC=C2)NC3=C(C(=CC=C3)Cl)F)NC(=O)C4=CSC5=C4N=CN=C5N
• Alternative CAS-Nummer: 1446113-23-0
• Molekulargewicht: 478.93
• Reaxy-Rn: 23788636
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23788636&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Thienopyrimidines Pyrimidinecarboxamides Thiophene carboxamides Aniline and substituted anilines Aminopyridines and derivatives Aminopyrimidines and derivatives Fluorobenzenes Chlorobenzenes Aryl chlorides Imidolactams Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Pyrimidinecarboxamide - Thienopyrimidine - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aminopyridine - Aminopyrimidine - Chlorobenzene - Imidolactam - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Pyrimidine - Pyridine - Aryl halide - Aryl fluoride - Thiophene - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

Zugehörige Ziele (menschlich)

CSF1R Tclin Macrophage colony-stimulating factor 1 receptor (1 Activities)

Discover Target: CSF1R

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

DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1 Activities)

Discover Target: DDR1

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

RAF1 Tclin RAF proto-oncogene serine/threonine-protein kinase (1 Activities)

Discover Target: RAF1

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

BRAF Tclin Serine/threonine-protein kinase B-raf (1 Activities)

Discover Target: BRAF

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

RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

Discover Target: RAF1

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

CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)

Discover Target: CSF1R

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

BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)

Discover Target: BRAF

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

DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 Activities)

Discover Target: DDR1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 96
• DMSO (mM) Maximale Löslichkeit: 200.446829390516
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 478.900 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 478.078 Da
• Monoisotopic Mass: 478.078 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 708.000
• 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

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1446113-23-0, the molecular formula is C23H16ClFN6OS, and the molecular weight is 478.93 g/mol. InChIKey KVCQTKNUUQOELD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.