BRD7116 - Moligand™,≥98% , CAS No.329059-55-4

CAS: 329059-55-4 Cat. No.: B691044 분자식: C₂₈H₃₆N₂O₄S 분자량: 496.67 PubChem CID: 981129

GRADE & PURITY Moligand™, ≥98%

Synonyms

N,N'-(Sulfonylbis(4,1-phenylene))bis(2,2,3,3-tetramethylcyclopropane-1-carboxamide)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

BRD7116 is a cell-non-autonomous inhibitor of leukemic stem cells (LSCs). BRD7116, without directly contacting LSCs, can inhibit LSCs merely by altering the microenvironment. BRD7116 also has any cell-autonomous effects on LSCs and induces transcriptional changes consistent with myeloid differentiation. BRD7116 can be used for the study of leukemia.

Specifications

동의어

N,N'-(Sulfonylbis(4,1-phenylene))bis(2,2,3,3-tetramethylcyclopropane-1-carboxamide)

사양 및 순도

Moligand™,≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CC1(C(C1(C)C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4C(C4(C)C)(C)C)C
• IUPAC Name: 2,2,3,3-tetramethyl-N-[4-[4-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]phenyl]sulfonylphenyl]cyclopropane-1-carboxamide
• InChIKey: UHXFWAHRAMUDLJ-UHFFFAOYSA-N
• INCHI: 1S/C28H36N2O4S/c1-25(2)21(26(25,3)4)23(31)29-17-9-13-19(14-10-17)35(33,34)20-15-11-18(12-16-20)30-24(32)22-27(5,6)28(22,7)8/h9-16,21-22H,1-8H3,(H,29,31)(H,30,32)
• 이성체 SMILES: CC1(C(C1(C)C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4C(C4(C)C)(C)C)C
• PubChem CID: 981129
• 분자량: 496.67

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: Anilides
• Alternative Parents: Benzenesulfonyl compounds N-arylamides Cyclopropanecarboxylic acids and derivatives Sulfones Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Benzenesulfonyl group - N-arylamide - Cyclopropanecarboxylic acid or derivatives - Sulfone - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 496.700 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 496.24 Da
• Monoisotopic Mass: 496.24 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 859.000
• 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