Longdaysin - 10mM in DMSO , CAS No.1353867-91-0

CAS: 1353867-91-0 Cat. No.: L421346 分子式: C₁₆H₁₆F₃N₅ 分子量: 335.33 EC番号: 106-437-4

GRADE & PURITY 10mM in DMSO

Synonyms

9H-​Purin-​6-​amine,9-​(1-​methylethyl)​-​N-​[[3-​(trifluoromethyl)​phenyl]​methyl]​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

Longdaysin Longdaysin is a Casein Kinase inhibitor with IC50 values of 8.8 μM, 5.6 μM, 52 μM and 29 μM for CKIδ, CKIα, ERK2 and CDK7.

Targets

CKIα (Cell-free assay); CKIδ (Cell-free assay); CDK7 (Cell-free assay); CDK7 (Cell-free assay); ERK2 (Cell-free assay) 5.6 μM; 8.8 μM; 29 μM; 29 μM; 52 μM

Specifications

同義語

9H-​Purin-​6-​amine,9-​(1-​methylethyl)​-​N-​[[3-​(trifluoromethyl)​phenyl]​methyl]​-

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Longdaysin is a Casein Kinase inhibitor with IC50 values of 8.8 μM, 5.6 μM, 52 μM and 29 μM for CKIδ, CKIα, ERK2 and CDK7.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

製品の性質

ALogP

3.571

hba_count

3

HBD数

1

回転可能な結合

5

名前と識別子

パブケム・シド

528765395

カノニカル・スマイル

CC(C)N1C=NC2=C(N=CN=C21)NCC3=CC(=CC=C3)C(F)(F)F

IUPAC Name

9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

InChIKey

REKSFCCYDQMSIN-UHFFFAOYSA-N

INCHI

1S/C16H16F3N5/c1-10(2)24-9-23-13-14(21-8-22-15(13)24)20-7-11-4-3-5-12(6-11)16(17,18)19/h3-6,8-10H,7H2,1-2H3,(H,20,21,22)

異性体SMILES

CC(C)N1C=NC2=C(N=CN=C21)NCC3=CC(=CC=C3)C(F)(F)F

分子量

335.33

Reaxy-Rn

25796871

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25796871&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Trifluoromethylbenzenes Benzylamines Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Trifluoromethylbenzene - Benzylamine - Aminopyrimidine - Monocyclic benzene moiety - N-substituted imidazole - Imidolactam - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Imidazole - Azacycle - Amine - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

関連ターゲット（人間）

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

CSNK1A1 Tchem Casein kinase I alpha (2581 Activities)

Discover Target: CSNK1A1

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

MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)

Discover Target: MAPK8

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

CCNH Tbio CDK7/Cyclin H/MNAT1 (693 Activities)

Discover Target: CCNH

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

関連ターゲット（非人間）

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Mus musculus (284745 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• DMSO（mg / mL） 最大溶解度: 67
• DMSO（mM） 最大溶解度: 199.803178958041
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 335.330 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 335.136 Da
• Monoisotopic Mass: 335.136 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 417.000
• 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