DMH2 - ≥98%(HPLC) , CAS No.1206711-14-9

CAS: 1206711-14-9 Cat. No.: D287316 분자식: C₂₇H₂₅N₅O₂ 분자량: 451.52

등급 & 순도 ≥98%(HPLC)

Synonyms

4-[6-[4-[2-(4-Morpholinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

Storage

2-8°C에서 보관

Shipped In

젖은 얼음

사양

동의어

4-[6-[4-[2-(4-Morpholinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

제1형 BMP 수용체 억제제 (키발루스는 <1, 5.4 and 43 nM for ALK6, ALK3 and ALK2, respectively). Exhibits >ALK4, ALK5, BMPR2, AMPK 및 VEGFR2에 대한 30배 선택성입니다. TGFBR2에도 결합합니다(Ki= 85 nM). H1299의 성장을 감소시키고 세포 사멸을 유도합니다

보관 조건

2-8°C에서 보관

배송

젖은 얼음

순수함

≥98%(HPLC)

이름과 식별자

정식 스마일

C1COCCN1CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3

IUPAC Name

4-[2-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine

InChIKey

DXLXRNZCYAYUED-UHFFFAOYSA-N

INCHI

1S/C27H25N5O2/c1-2-4-26-24(3-1)23(9-10-28-26)25-18-30-32-19-21(17-29-27(25)32)20-5-7-22(8-6-20)34-16-13-31-11-14-33-15-12-31/h1-10,17-19H,11-16H2

이성체 SMILES

C1COCCN1CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3

분자량

451.52

Reaxy-Rn

20934959

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20934959&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Quinolines and derivatives Pyrazolo[1,5-a]pyrimidines Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyridines and derivatives Morpholines Pyrazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylpyrimidine - Quinoline - Pyrazolo[1,5-a]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Tertiary amine - Tertiary aliphatic amine - Ether - Dialkyl ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

관련 대상(인간)

PRKAB1 Tchem AMP-activated protein kinase, beta-1 subunit (56 Activities)

Discover Target: PRKAB1

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)

Discover Target: TGFBR1

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:2eq.HCl, Max Conc. mg/mL: 22.58, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 9.03, Max Conc. mM: 20 with gentle warming
• 분자량: 451.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 451.201 Da
• Monoisotopic Mass: 451.201 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 639.000
• 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