Dasatinib (monohydrate) - ≥98% , CAS No.863127-77-9

CAS: 863127-77-9 Cat. No.: D341181 분자식: C₂₂H₂₆ClN₇O₂S • (H₂O₎ 분자량: 506.03 EC 번호: 638-874-6

GRADE & PURITY ≥98%

Synonyms

AM20030145 | dasatinib.H2O | A16320 | N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide--water (1/1) | DTXSID50235486 | 863127-77-9 (hydrate) | BD164354 | DASATINIB [JAN] | Dasati

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

Dasatinib is a 2-aminothiazole-derived inhibitor of Src family kinases. Dasatinib inhibits c-Abl and Bcr-Abl tyrosine kinase activity and shows efficacy against imatinib-resistant Bcr-Abl mutations.

Specifications

동의어

AM20030145 | dasatinib.H2O | A16320 | N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide--water (1/1) | DTXSID50235486 | 863127-77-9 (hydrate) | BD164354 | DASATINIB [JAN] | Dasati

사양 및 순도

≥98%

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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참고

Once this solution is separated into aliquots, the product can be stored for up to two weeks at 4°C and up to six months at -80°C.

순수함

≥98%

제품 특성

Ki 데이터

Tyrosine-protein kinase LCK: Ki= 0.064 nM (mouse); Hck: Ki= 0.316 nM (human); SRMS: Ki= 0.631 nM (human); SIK2: Ki= 0.794 nM (human); PDGFRA: Ki= 1.26 nM (human)

이름과 식별자

Pubchem Sid

504766530

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504766530

정식 스마일

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O

IUPAC Name

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;hydrate

InChIKey

XHXFZZNHDVTMLI-UHFFFAOYSA-N

INCHI

1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2

이성체 SMILES

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O

대체 CAS

863127-77-9

MeSH 용어

(18F)-N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino)thiazole-5-carboxamide;354825, BMS;BMS 354825;BMS-354825;BMS354825;dasatinib;N-(2-chloro-6-methylphenyl)-2-(6-(4-(2-hydroxyethyl)piperazin-1-yl)-2-methyl

분자량

506.03

Reaxy-Rn

14444783

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14444783&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: N-arylpiperazines Thiazolecarboxamides 2-heteroaryl carboxamides Dialkylarylamines 2,5-disubstituted thiazoles Toluenes Aminopyrimidines and derivatives Chlorobenzenes N-alkylpiperazines 2-amino-1,3-thiazoles Aryl chlorides Imidolactams Heteroaromatic compounds Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides 1,2-aminoalcohols Azacyclic compounds Secondary amines Hydrocarbon derivatives Organopnictogen compounds Primary alcohols Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - N-arylpiperazine - 2-heteroaryl carboxamide - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - Halobenzene - 2,5-disubstituted 1,3-thiazole - Chlorobenzene - Aminopyrimidine - Toluene - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyrimidine - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Imidolactam - Heteroaromatic compound - Thiazole - Azole - Amino acid or derivatives - Tertiary amine - 1,2-aminoalcohol - Tertiary aliphatic amine - Carboxamide group - Secondary carboxylic acid amide - Alkanolamine - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Amine - Organic nitrogen compound - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: hydrate

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: Soluble in water (5.06 mg/ml), ethanol (poorly), and DMSO (200 mg/ml).
• 굴절률: n20D1.69 (Predicted)
• 녹는점(°C): 261-285° C
• 분자량: 506.000 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 505.166 Da
• Monoisotopic Mass: 505.166 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 642.000
• 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: 2

XLogP3