BEBT-908 (CUDC-908) , CAS No.1235449-52-1

CAS: 1235449-52-1 Cat. No.: B412417 分子式: C₂₃H₂₅N₉O₃S 分子量: 507.6

Synonyms

5-Pyrimidinecarboxamide, N-hydroxy-2-(methyl((2-(6-(methylamino)-3-pyridinyl)-4-(4-morpholinyl)thieno(3,2-d)pyrimidin-6-yl)methyl)amino)- | A906906 | N-hydroxy-2-[methyl-[[2-[6-(methylamino)pyridin-3-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

BEBT-908 (CUDC-908, PI3Kα inhibitor 1, MDK9521, PI3Kα-IN-243) is a potent selective inhibitor of PI3Kα with IC50 < 0.1 μM. BEBT-908 also inhibits HDAC with IC50 ≤ 1 μM.

仕様

同義語

5-Pyrimidinecarboxamide, N-hydroxy-2-(methyl((2-(6-(methylamino)-3-pyridinyl)-4-(4-morpholinyl)thieno(3,2-d)pyrimidin-6-yl)methyl)amino)- | A906906 | N-hydroxy-2-[methyl-[[2-[6-(methylamino)pyridin-3-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]

生化学的・生理学的メカニズム

BEBT-908 (CUDC-908, PI3Kα inhibitor 1, MDK9521, PI3Kα-IN-243) is a potent selective\xa0inhibitor of\xa0PI3Kα with IC50 < 0.1 μM. BEBT-908 also inhibits HDAC with IC50 ≤ 1 μM.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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

名前と識別子

カノニカル・スマイル

CNC1=NC=C(C=C1)C2=NC3=C(C(=N2)N4CCOCC4)SC(=C3)CN(C)C5=NC=C(C=N5)C(=O)NO

IUPAC Name

N-hydroxy-2-[methyl-[[2-[6-(methylamino)pyridin-3-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide

InChIKey

TWJZFXHSPBBPNI-UHFFFAOYSA-N

INCHI

1S/C23H25N9O3S/c1-24-18-4-3-14(10-25-18)20-28-17-9-16(36-19(17)21(29-20)32-5-7-35-8-6-32)13-31(2)23-26-11-15(12-27-23)22(33)30-34/h3-4,9-12,34H,5-8,13H2,1-2H3,(H,24,25)(H,30,33)

異性体SMILES

CNC1=NC=C(C=C1)C2=NC3=C(C(=N2)N4CCOCC4)SC(=C3)CN(C)C5=NC=C(C=N5)C(=O)NO

分子量

507.6

Reaxy-Rn

21896846

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21896846&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpyrimidines
• Alternative Parents: Thienopyrimidines Pyrimidinecarboxamides 2,3,5-trisubstituted thiophenes Dialkylarylamines Secondary alkylarylamines Aminopyrimidines and derivatives Aminopyridines and derivatives Morpholines Imidolactams Heteroaromatic compounds Hydroxamic acids Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpyrimidine - Pyrimidinecarboxamide - Pyrimidine-5-carboxylic acid or derivatives - Thienopyrimidine - 2,3,5-trisubstituted thiophene - Dialkylarylamine - Aminopyridine - Aminopyrimidine - Secondary aliphatic/aromatic amine - Imidolactam - Morpholine - Oxazinane - Pyridine - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Hydroxamic acid - Tertiary amine - Secondary amine - Azacycle - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a 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

化学的性質と物理的性質

• 分子量: 507.600 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 507.18 Da
• Monoisotopic Mass: 507.18 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 725.000
• 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