ML192 - Moligand™,≥99% , CAS No.460331-61-7

CAS: 460331-61-7 Cat. No.: M648928 분자식: C₂₀H₂₂N₄O₂S 분자량: 382.48 PubChem CID: 1434953

등급 & 순도 Moligand™, ≥99%

Synonyms

Furan-2-yl(4-(2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone | ML 192，CID-1434953， CID1434953，CID 1434953

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

ML192 is a selective ligand antagonist of GPR55 . ML192 inhibits the β-arrestin trafficking, ERK1/2 phosphorylation and PKCβII translocation

In Vitro（for reference only）

ML192 inhibits the β-arrestin trafficking induced by 10 μM L-α lysophosphatidylinositol (LPI) or 1 μM ML186 with IC 50 values of 0.70 µM and 0.29 µM, respectively. ML192 significantly inhibits ERK1/2 phosphorylation in GPRSS-expressing U2OS cells with an IC 50 value of 1.1 µM. ML192 (0, 10, 30 and 100 µM) reduces the translocation of PKCβII in cells with the Wild-Type GPR55 receptor.

Form:Solid

IC50& Target:ERK2 ERK1 PKCβII

사양

동의어

Furan-2-yl(4-(2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone | ML 192，CID-1434953， CID1434953，CID 1434953

사양 및 순도

Moligand™,≥99%

생화학 및 생리적 메커니즘

ML192 is a selective ligand antagonist of GPR55 . ML192 inhibits the β-arrestin trafficking, ERK1/2 phosphorylation and PKCβII translocation.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

CC1=NC(=C2C3=C(CCCC3)SC2=N1)N4CCN(CC4)C(=O)C5=CC=CO5

IUPAC Name

furan-2-yl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

InChIKey

GDPDARVUXXOYAJ-UHFFFAOYSA-N

INCHI

1S/C20H22N4O2S/c1-13-21-18(17-14-5-2-3-7-16(14)27-19(17)22-13)23-8-10-24(11-9-23)20(25)15-6-4-12-26-15/h4,6,12H,2-3,5,7-11H2,1H3

이성체 SMILES

CC1=NC(=C2C3=C(CCCC3)SC2=N1)N4CCN(CC4)C(=O)C5=CC=CO5

PubChem CID

1434953

분자량

382.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Thienopyrimidines Furoic acid and derivatives Dialkylarylamines 2-heteroaryl carboxamides Aminopyrimidines and derivatives Imidolactams Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Thienopyrimidine - 2-heteroaryl carboxamide - Furoic acid or derivatives - Dialkylarylamine - Aminopyrimidine - Pyrimidine - Imidolactam - Furan - Heteroaromatic compound - Thiophene - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

관련 대상(인간)

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

HepG2 (196354 Activities)

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)

Discover Target: GPR55

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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

microRNA 21 (64692 Activities)

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

관련 대상(비인간)

Cruzipain (33337 Activities)

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Plasmodium falciparum (966862 Activities)

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

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 100 mg/mL (261.45 mM; Need ultrasonic)
• 분자량: 382.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 382.146 Da
• Monoisotopic Mass: 382.146 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 556.000
• 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