Taletrectinib - ≥99% , CAS No.1505515-69-4

CAS: 1505515-69-4 Cat. No.: T414257 분자식: C₂₉H₃₄FN₅O₅ 분자량: 551.61 EC 번호: 196-283-4 PubChem CID: 72694302

등급 & 순도 ≥99%

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 -20°C

Shipped In

Ice chest + Ice pads

개요

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.

사양

동의어

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

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

제품 특성

ALogP

2.17

HBD 수

2

회전 가능한 결합

12

이름과 식별자

Pubchem Sid

504772287

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772287

정식 스마일

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

이성체 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

분자량

551.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 50 mg/mL (90.64 mM); Water: Insoluble; Ethanol: Insoluble
• 감도: Sensitive to humidity
• DMSO(mg/mL) 최대 용해도: 50
• DMSO(mM) 최대 용해도: 90.6437519261797
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1505515-69-4, the molecular formula is C29H34FN5O5, and the molecular weight is 551.61 g/mol. InChIKey DORJQZDOULKINH-QNBGGDODSA-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.