Taletrectinib (DS-6051b) - 10mM in DMSO , CAS No.1505515-69-4

CAS: 1505515-69-4 Cat. No.: T421775 Formula: C₂₉H₃₄FN₅O₅ Peso molecolare: 551.61 Numero EC: 196-283-4 PubChem CID: 72694302

GRADE & PURITY 10mM in DMSO

Synonyms

Taletrectinib adipate | DS-6051b | HY-131003 | AB-106 | 3-[4-[((2R)-2-Aminopropyl)oxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine monoadipate | DS-6051B adipate | Taletrectinib adipate [USAN] | AKOS040745032 | GLXC-25968 | 3-(4

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Information

Taletrectinib (DS-6051b, AB-106) is a new-generation selectiveROS1/NTRKinhibitor with ic50 of 0.207 nM,0.622 nM,2.28 nM and 0.980 nM for ROS1,NTRK1,NTRK2 and NTRK3,respectively.

Targets

ROS1 (Cell-free assay); TrkA (Cell-free assay); TrkC (Cell-free assay); TrkB (Cell-free assay) 0.207 nM; 0.622 nM; 0.980 nM; 2.28 nM

In vitro

DS-6051b inhibited the growth of the CD74-ROS1 overexpressed Ba/F3 cells and the ROS1 fusion-positive HCC78 cancer cell line.DS-6051b potently inhibited autophosphorylation of ROS1 in CD74-ROS1–expressed Ba/F3 cells and the SLC34A2-ROS1 harboring HCC78 cells at approximately single-digit to double-digit nanomolar concentration.

In vivo

In vivo experiments using the KM12-bearing mouse xenograft model shows that DS-6051b induced tumor shrinkage at a ≥50\u2009mg/kg or higher treatment dose without significant body weight loss.

Specifications

Sinonimi

Taletrectinib adipate | DS-6051b | HY-131003 | AB-106 | 3-[4-[((2R)-2-Aminopropyl)oxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine monoadipate | DS-6051B adipate | Taletrectinib adipate [USAN] | AKOS040745032 | GLXC-25968 | 3-(4

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

Taletrectinib (DS-6051b, AB-106) is a new-generation selective ROS1/NTRK inhibitor with ic50 of 0.207 nM,0.622 nM,2.28 nM and 0.980 nM for ROS1,NTRK1,NTRK2 and NTRK3,respectively.

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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

Proprietà del prodotto

ALogP

2.17

Conteggio HBD

2

Legame rotabile

12

Nomi e identificatori

Pubchem Sid

528769910

Sorrisi canonici

CC(COC1=CC=C(C=C1)C2=CN=C3N2N=C(C=C3)NC(C)C4=CC(=CC=C4)F)N.C(CCC(=O)O)CC(=O)O

IUPAC Name

3-[4-[(2R)-2-aminopropoxy]phenyl]-N-[(1R)-1-(3-fluorophenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine;hexanedioic acid

InChIKey

DORJQZDOULKINH-QNBGGDODSA-N

INCHI

1S/C23H24FN5O.C6H10O4/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18;7-5(8)3-1-2-4-6(9)10/h3-13,15-16H,14,25H2,1-2H3,(H,27,28);1-4H2,(H,7,8)(H,9,10)/t15-,16-;/m1./s1

Isomeri SMILES

C[C@H](COC1=CC=C(C=C1)C2=CN=C3N2N=C(C=C3)N[C@H](C)C4=CC(=CC=C4)F)N.C(CCC(=O)O)CC(=O)O

PubChem CID

72694302

Peso molecolare

551.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Medium-chain fatty acids Alkyl aryl ethers Aminopyridazines Fluorobenzenes N-substituted imidazoles Aryl fluorides Imidolactams Dicarboxylic acids and derivatives Heteroaromatic compounds Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides
• Molecular Framework: Not available
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Phenoxy compound - Phenol ether - Medium-chain fatty acid - Alkyl aryl ether - Aminopyridazine - Halobenzene - Fluorobenzene - N-substituted imidazole - Imidolactam - Benzenoid - Fatty acid - Pyridazine - Dicarboxylic acid or derivatives - Fatty acyl - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organooxygen compound - Primary amine - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Primary aliphatic amine - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

• DMSO (mg/mL) Solubilità massima: 50
• DMSO (mM) Solubilità massima: 90.6437519261797
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 551.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 551.254 Da
• Monoisotopic Mass: 551.254 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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