Indiplon - Moligand™, ≥98% , GABA receptor alpha-1 subunit positive allosteric modulator, CAS No.325715-02-4, GABA receptor alpha-1 subunit positive allosteric modulator

CAS: 325715-02-4 Cat. No.: I288666 분자식: C₂₀H₁₆N₄O₂S 분자량: 376.43

GRADE & PURITY Moligand™, ≥98%

Synonyms

Calenthys | CAS_325715-02-4 | GTPL4221 | HMS3678A19 | NCGC00346880-01 | N-methyl-N-{3-[3-(thiophene-2-carbonyl)-pyrazolo[1,5-a]pyrimidin-7-yl]-phenyl}acetamide | N-methyl-N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide | HMS34

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

Calenthys | CAS_325715-02-4 | GTPL4221 | HMS3678A19 | NCGC00346880-01 | N-methyl-N-{3-[3-(thiophene-2-carbonyl)-pyrazolo[1,5-a]pyrimidin-7-yl]-phenyl}acetamide | N-methyl-N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide | HMS34

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

Potent GABAAreceptor positive allosteric modulator that acts at the benzodiazepine site (Kivalues are 1.2 and 1.7 nM in rat frontal cortex and cerebellum respectively). Displays ~ 10-fold selectivity forα1 subunit-containing receptors (EC50values are 2.6,

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

Moligand™

작업 유형

ALLOSTERIC MODULATOR, POSITIVE ALLOSTERIC MODULATOR

작동 메커니즘

GABA receptor alpha-1 subunit positive allosteric modulator

순수함

≥98%

제품 특성

ALogP

2.3

이름과 식별자

Pubchem Sid

528764949

정식 스마일

CC(=O)N(C)C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C(=O)C4=CC=CS4

IUPAC Name

N-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]acetamide

InChIKey

CBIAWPMZSFFRGN-UHFFFAOYSA-N

INCHI

1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3

이성체 SMILES

CC(=O)N(C)C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C(=O)C4=CC=CS4

분자량

376.43

Reaxy-Rn

9940455

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9940455&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: Phenylpyrimidines
• Alternative Parents: Acetanilides Pyrazolo[1,5-a]pyrimidines Thiophene carboxylic acids and derivatives Aryl ketones Vinylogous amides Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Acetamides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - Acetanilide - Pyrazolo[1,5-a]pyrimidine - Anilide - Pyrazolopyrimidine - Aryl ketone - Thiophene carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Acetamide - Vinylogous amide - Thiophene - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

관련 대상(인간)

GABRA1 Tclin Gamma-aminobutyric acid receptor subunit alpha-1 (0 Activities)

Discover Target: GABRA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

Discover Target: GABRA1

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 18.82, Max Conc. mM: 50
• 분자량: 376.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 376.099 Da
• Monoisotopic Mass: 376.099 Da
• Topological Polar Surface Area: 95.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 574.000
• 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