VU6012962 - Moligand™,≥98% , CAS No.2313526-86-0

CAS: 2313526-86-0 Cat. No.: V650842 분자식: C₂₁H₁₉F₃N₄O₄ 분자량: 448.40

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

VU6012962 is a CNS-penetrant metabotropic glutamate receptor 7 negative allosteric modulator (mGlu7 NAM) with an IC50 of 347 nM.

Specifications

사양 및 순도

Moligand™,≥98%

생화학 및 생리적 메커니즘

VU6012962 is a CNS-penetrant metabotropic glutamate receptor 7 negative allosteric modulator ( mGlu 7 NAM) with an IC 50 of 347 nM.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

MODULATOR

순수함

≥98%

이름과 식별자

• 정식 스마일: COC1=C(C=CC(=C1)C(=O)NC2=C(C=CC(=C2)OC(F)(F)F)N3C=NC=N3)OCC4CC4
• IUPAC Name: 4-(cyclopropylmethoxy)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
• InChIKey: IQNLJJLZIVCGFI-UHFFFAOYSA-N
• INCHI: 1S/C21H19F3N4O4/c1-30-19-8-14(4-7-18(19)31-10-13-2-3-13)20(29)27-16-9-15(32-21(22,23)24)5-6-17(16)28-12-25-11-26-28/h4-9,11-13H,2-3,10H2,1H3,(H,27,29)
• 이성체 SMILES: COC1=C(C=CC(=C1)C(=O)NC2=C(C=CC(=C2)OC(F)(F)F)N3C=NC=N3)OCC4CC4
• 분자량: 448.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenyl-1,2,4-triazoles Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Heteroaromatic compounds Trihalomethanes Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenyl-1,2,4-triazole - Phenyltriazole - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Trihalomethane - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

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

GRM3 Tchem Metabotropic glutamate receptor 3 (732 Activities)

Discover Target: GRM3

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

GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)

Discover Target: GRM4

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

GRM6 Tchem Metabotropic glutamate receptor 6 (361 Activities)

Discover Target: GRM6

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

GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

Discover Target: GRM1

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

GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

Discover Target: GRM5

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

관련 대상(비인간)

Grm2 Metabotropic glutamate receptor 2 (1326 Activities)

Discover Target: Grm2

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

Grm8 Metabotropic glutamate receptor 8 (169 Activities)

Discover Target: Grm8

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

Grm7 Metabotropic glutamate receptor 7 (580 Activities)

Discover Target: Grm7

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

Mus musculus (284745 Activities)

Explore this target

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: DMSO : 125 mg/mL (278.77 mM; Need ultrasonic)
• 분자량: 448.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 448.136 Da
• Monoisotopic Mass: 448.136 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 637.000
• 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