Belizatinib (TSR-011) - Moligand™, ≥98% , Inhibitor of ALK receptor tyrosine kinase;Inhibitor of AXL receptor tyrosine kinase;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of interleukin 1 receptor associated kinase 1;Inhibitor of LCK prot, Inhibitor of ALK receptor tyrosine kinase;Inhibitor of AXL receptor tyrosine kinase;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of interleukin 1 receptor associated kinase 1;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inh

CAS: 1357920-84-3 Cat. No.: B414037 Molecular Weight: 577.73

GRADE & PURITY Moligand™, ≥98%

Synonyms

1357920-84-3 | AKOS037648708 | BCP29521 | Belizatinib [WHO-DD] | D80502 | EX-A1509 | SCHEMBL22567114 | SCHEMBL573248 | BDBM50396243 | BDBM513991 | s8511 | SCHEMBL19328244 | Belizatinib(TSR-011) | SCHEMBL573249 | GTPL10474 | Belizatinib (TSR011) | Belizati

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

"Belizatinib (TSR-011) is a potent inhibitor ofALK(IC50=0.7 nM) andtropomyosin receptor kinase (TRK)(IC50 values less than 3 nM for TRK A, B, and C). "

Targets

TrkA ; TrkB ; TrkC ; TrkA ; TrkB 28040,;

In vitro

TSR-011 has high affinity for wild-type recombinant ALK kinase activity, with an IC50 value of 0.7\u2009nM and inhibits tropomyosin receptor kinase (TRK) A, B, and C (IC50 < 3nM).

In vivo

TSR-011 exerts sustained potent inhibition of ALK-dependent tumour growth in mouse models. It is well-tolerated.

Specifications

Synonyms

1357920-84-3 | AKOS037648708 | BCP29521 | Belizatinib [WHO-DD] | D80502 | EX-A1509 | SCHEMBL22567114 | SCHEMBL573248 | BDBM50396243 | BDBM513991 | s8511 | SCHEMBL19328244 | Belizatinib(TSR-011) | SCHEMBL573249 | GTPL10474 | Belizatinib (TSR011) | Belizati

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

"Belizatinib (TSR-011) is a potent inhibitor of ALK (IC50=0.7 nM) and tropomyosin receptor kinase (TRK) (IC50 values less than 3 nM for TRK A, B, and C)."

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of ALK receptor tyrosine kinase;Inhibitor of AXL receptor tyrosine kinase;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of interleukin 1 receptor associated kinase 1;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inh

Purity

≥98%

Product Properties

• ALogP: 4.827
• hba_count: 3
• HBD Count: 2
• Rotatable Bond: 7

Names and Identifiers

• Pubchem Sid: 504771562
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771562
• Canonical Smiles: CC(C)NC(=O)C1CCC(CC1)N2C3=C(C=CC(=C3)CN4CCC(CC4)C(C)(C)O)N=C2NC(=O)C5=CC=C(C=C5)F
• IUPAC Name: 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
• InChIKey: WSTUJEXAPHIEIM-UHFFFAOYSA-N
• INCHI: 1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)
• Isomeric SMILES: CC(C)NC(=O)C1CCC(CC1)N2C3=C(C=CC(=C3)CN4CCC(CC4)C(C)(C)O)N=C2NC(=O)C5=CC=C(C=C5)F
• Molecular Weight: 577.73
• Reaxy-Rn: 39603420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39603420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzimidazoles Benzoyl derivatives Aralkylamines Fluorobenzenes Aryl fluorides Piperidines N-substituted imidazoles Tertiary alcohols Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Carbonyl compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzimidazole - Benzoyl - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Piperidine - N-substituted imidazole - Azole - Heteroaromatic compound - Tertiary alcohol - Imidazole - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Alcohol - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

Associated Targets(Human)

IRAK1 Tchem Interleukin-1 receptor-associated kinase 1 (1 Activities)

Discover Target: IRAK1

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

FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (0 Activities)

Discover Target: FLT3

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

MERTK Tchem Tyrosine-protein kinase Mer (1 Activities)

Discover Target: MERTK

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

MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (1 Activities)

Discover Target: MAP4K2

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

LCK Tclin Tyrosine-protein kinase Lck (1 Activities)

Discover Target: LCK

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

LTK Tclin Leukocyte tyrosine kinase receptor (1 Activities)

Discover Target: LTK

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

ALK Tclin ALK tyrosine kinase receptor (4 Activities)

Discover Target: ALK

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

AXL Tchem Tyrosine-protein kinase receptor UFO (1 Activities)

Discover Target: AXL

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

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

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

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

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

NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)

Discover Target: NTRK1

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

IRAK1 Tchem Interleukin-1 receptor-associated kinase 1 (1749 Activities)

Discover Target: IRAK1

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

HepG2 (196354 Activities)

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

AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)

Discover Target: AXL

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

NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)

Discover Target: NTRK2

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

ALK Tclin ALK tyrosine kinase receptor (7132 Activities)

Discover Target: ALK

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

MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (2692 Activities)

Discover Target: MAP4K2

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

MERTK Tchem Proto-oncogene tyrosine-protein kinase MER (2687 Activities)

Discover Target: MERTK

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

NTRK3 Tclin NT-3 growth factor receptor (2338 Activities)

Discover Target: NTRK3

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

LTK Tclin Leukocyte tyrosine kinase receptor (1542 Activities)

Discover Target: LTK

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

Liver microsomes (16955 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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

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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

Rattus norvegicus (775804 Activities)

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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

Plasma (328 Activities)

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

Liver microsome (341 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (173.09 mM); Ethanol: 100 mg/mL (173.09 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 173.0912364
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 577.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 577.343 Da
• Monoisotopic Mass: 577.343 Da
• Topological Polar Surface Area: 99.500 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 909.000
• 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