CB-7921220 - Moligand™,≥98% , CAS No.115453-99-1

CAS: 115453-99-1 Cat. No.: C646311 분자식: C₁₄H₁₂N₂O₂ 분자량: 240.26 PubChem CID: 5740547

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

CB-7921220 is an adenylate cyclase inhibitor.

In Vitro

CB-7921220 shows a degree of isoform selectivity for adenylate cyclase (AC) 1, but cannot distinguish between AC1 and AC6. CB-7921220 has a more consistent predicted binding position in the two virtual docking screens, and has a binding conformation similar to ATP and P-site inhibitors, which may explain its lack of selectivity between AC1 and AC6. 

Form:Solid

Specifications

사양 및 순도

Moligand™,≥98%

생화학 및 생리적 메커니즘

CB-7921220 is an adenylate cyclase inhibitor.

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: C1=CC(=NC(=C1)C(=O)O)C=CC2=CC=C(C=C2)N
• IUPAC Name: 6-[(E)-2-(4-aminophenyl)ethenyl]pyridine-2-carboxylic acid
• InChIKey: QASPDWZDKLUOPO-RMKNXTFCSA-N
• INCHI: 1S/C14H12N2O2/c15-11-7-4-10(5-8-11)6-9-12-2-1-3-13(16-12)14(17)18/h1-9H,15H2,(H,17,18)/b9-6+
• 이성체 SMILES: C1=CC(=NC(=C1)C(=O)O)/C=C/C2=CC=C(C=C2)N
• PubChem CID: 5740547
• 분자량: 240.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Styrenes Aniline and substituted anilines Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Styrene - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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

• 용해성: DMSO : 50 mg/mL (208.11 mM; Need ultrasonic)
• 분자량: 240.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 240.09 Da
• Monoisotopic Mass: 240.09 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1