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

CAS: 1235449-52-1 Cat. No.: B412417 분자식: C₂₃H₂₅N₉O₃S 분자량: 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

개요

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.

Specifications

동의어

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]

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

정식 스마일

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)

이성체 SMILES

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

분자량

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
    • 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: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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