SB 200646 - ≥98% , CAS No.143797-63-1

CAS: 143797-63-1 Cat. No.: S412790 분자식: C₁₅H₁₄N₄O 분자량: 266.3 PubChem CID: 126769

GRADE & PURITY ≥98%

Synonyms

HY-103129A | 1-(1-methylindol-5-yl)-3-(3-pyridyl)urea | UNII-RT8F72CL8L | N-(1-Methyl-1H-indol-5-yl)-N'-3-pyridinylurea | N-(1-METHYL-1H-INDOL-5-YL)-N-3-PYRIDINYLUREA | Urea, N-(1-methyl-1H-indol-5-yl)-N'-3-pyridinyl- | SCHEMBL173735 | SB 200646A | Q25323

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

SB 200646 (SB 200646A) is a potent, selective and oral-active antagonist of5-HT2B/2Cover 5-HT2A receptor with 50 fold selectivity. The pKi for rat 5-HT2C receptor, rat 5-HT2B receptor and rat 5-HT2A receptor are 6.9, 7.5 and 5.2, respectively. SB 200646 has electrophysiological and anxiolytic properties in vivo.

Targets

5-HT2B (rat) (Cell-free assay); 5-HT2C (Rat) (Cell-free assay); 5-HT2A (rat) (Cell-free assay) 7.5(pKi); 6.9(pKi); 5.2(pKi)

Specifications

동의어

HY-103129A | 1-(1-methylindol-5-yl)-3-(3-pyridyl)urea | UNII-RT8F72CL8L | N-(1-Methyl-1H-indol-5-yl)-N'-3-pyridinylurea | N-(1-METHYL-1H-INDOL-5-YL)-N-3-PYRIDINYLUREA | Urea, N-(1-methyl-1H-indol-5-yl)-N'-3-pyridinyl- | SCHEMBL173735 | SB 200646A | Q25323

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

SB 200646 (SB 200646A) is a potent, selective and oral-active antagonist of 5-HT2B/2C over 5-HT2A receptor with 50 fold selectivity. The pKi for rat 5-HT2C receptor, rat 5-HT2B receptor and rat 5-HT2A receptor are 6.9, 7.5 and 5.2, respectively. SB 200646

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

• ALogP: 1.871
• HBD 수: 2
• 회전 가능한 결합: 2

이름과 식별자

• Pubchem Sid: 504756978
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756978
• 정식 스마일: CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3
• IUPAC Name: 1-(1-methylindol-5-yl)-3-pyridin-3-ylurea
• InChIKey: OJZZJTLBYXHUSJ-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)
• 이성체 SMILES: CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3
• PubChem CID: 126769
• 분자량: 266.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Pyridines and derivatives N-methylpyrroles Benzenoids Heteroaromatic compounds Isoureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - N-methylpyrrole - Benzenoid - Substituted pyrrole - Pyridine - Heteroaromatic compound - Pyrrole - Isourea - Carboximidic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• External Descriptors: indoles

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)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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

HTR2B Tclin 5-hydroxytryptamine receptor 2B (1 Activities)

Discover Target: HTR2B

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

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

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Luciferin 4-monooxygenase (66902 Activities)

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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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Htr2b Serotonin receptor 2a and 2b (5HT2A and 5HT2B) (71 Activities)

Discover Target: Htr2b

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 53 mg/mL (199.02 mM); Ethanol: 2 mg/mL (7.51 mM); Water: ˂1 mg/mL
• DMSO(mg/mL) 최대 용해도: 53
• DMSO(mM) 최대 용해도: 199.023657529103
• 물(mg/mL) 최대 용해도: ˂1
• 분자량: 266.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 266.117 Da
• Monoisotopic Mass: 266.117 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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