Vodobatinib (K0706) - Moligand™, ≥98% , Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase, CAS No.1388803-90-4, Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase

CAS: 1388803-90-4 Cat. No.: V419963 Molecular Weight: 453.9 PubChem CID: 89884852

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-METHYL-3-QUINOLIN-3-YL-ETHYNYL BENZOIC ACID N'-(2-CHLORO-6-METHYLBENZOYL)HYDRAZIDE | 4-Methyl-3-quinolin-3-ylethynylbenzoic acid N'-(2-chloro-6-methylbenzoyl) hydrazide | VODOBATINIB [WHO-DD] | F88789 | Vodobatinib [USAN] | K0706 | K-0706 | NORETHISTERO

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description：

Vodobatinib (K0706) is a potent, third generation and orally active Bcr-Abl1 tyrosine kinase inhibitor with an IC50 of 7 nM. Vodobatinib exhibits activity against most BCR-ABL1 point mutants, and has no activity against BCR-ABL1T315I. Vodobatinib can be used for chronic myeloid leukemia (CML) research

Specifications

Synonyms

4-METHYL-3-QUINOLIN-3-YL-ETHYNYL BENZOIC ACID N'-(2-CHLORO-6-METHYLBENZOYL)HYDRAZIDE | 4-Methyl-3-quinolin-3-ylethynylbenzoic acid N'-(2-chloro-6-methylbenzoyl) hydrazide | VODOBATINIB [WHO-DD] | F88789 | Vodobatinib [USAN] | K0706 | K-0706 | NORETHISTERO

Specifications & Purity

Moligand™, ≥98%

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 ABL proto-oncogene 1; non-receptor tyrosine kinase

Purity

≥98%

Product Properties

• ALogP: 6

Names and Identifiers

• Pubchem Sid: 504772554
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772554
• Canonical Smiles: CC1=C(C(=CC=C1)Cl)C(=O)NNC(=O)C2=CC(=C(C=C2)C)C#CC3=CC4=CC=CC=C4N=C3
• IUPAC Name: 2-chloro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
• InChIKey: ZQOBVMHBVWNVBG-UHFFFAOYSA-N
• INCHI: 1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
• Isomeric SMILES: CC1=C(C(=CC=C1)Cl)C(=O)NNC(=O)C2=CC(=C(C=C2)C)C#CC3=CC4=CC=CC=C4N=C3
• PubChem CID: 89884852
• Molecular Weight: 453.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives p-Toluamides o-Toluamides Benzoyl derivatives Chlorobenzenes Pyridines and derivatives Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organic oxides Organooxygen compounds Organochlorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Quinoline - P-toluamide - O-toluamide - Toluamide - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous halide - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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)

ABL1 Tclin Tyrosine-protein kinase ABL1 (0 Activities)

Discover Target: ABL1

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

ABL1 Tclin Bcr/Abl fusion protein (1667 Activities)

Discover Target: ABL1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (275.38 mM; Need ultrasonic)
• Molecular Weight: 453.900 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 453.124 Da
• Monoisotopic Mass: 453.124 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 774.000
• 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