inhibitors against Lpd activity, PDH activity, and/or the growth of tubercle bacillus; Cdc25B inhibitor; altering the lifespan of a eukaryotic organism; MKP-1 inhibitor;

사양

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

4.538

HBD 수

회전 가능한 결합

이름과 식별자

정식 스마일

CCCCN1C(=C(C2=NC3=CC=CC=C3N=C21)C#N)NC(=O)C4=CC=CC=C4

IUPAC Name

N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide

InChIKey

MLKSWZRNCAMRQC-UHFFFAOYSA-N

INCHI

1S/C22H19N5O/c1-2-3-13-27-20(26-22(28)15-9-5-4-6-10-15)16(14-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12H,2-3,13H2,1H3,(H,26,28)

이성체 SMILES

CCCCN1C(=C(C2=NC3=CC=CC=C3N=C21)C#N)NC(=O)C4=CC=CC=C4

PubChem CID

1910302

분자량

369.42

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고급 데이터

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - 분류 Diazanaphthalenes
    - Subclass Benzodiazines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
분류	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Not available
Direct Parent	Quinoxalines
Alternative Parents	Pyrrolopyrazines Benzamides Benzoyl derivatives Substituted pyrroles Pyrazines Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinoxaline - Benzamide - Benzoic acid or derivatives - Pyrrolopyrazine - Benzoyl - Monocyclic benzene moiety - Pyrazine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
설명	This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
External Descriptors	Not available
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

3D 구조

관련 대상(인간)

VDR Tclin Vitamin D receptor (26531 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

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HBB Tbio Hemoglobin beta chain (329 Activities)

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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

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CASP1 Tchem Caspase-1 (6235 Activities)

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

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CASP6 Tchem Caspase-6 (1213 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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

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SNCA Tchem Alpha-synuclein (10960 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

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LMNA Tbio Prelamin-A/C (36751 Activities)

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

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BLM Tchem Bloom syndrome protein (4248 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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

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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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

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

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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

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

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HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)

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SAE1 Tbio SUMO-activating enzyme (861 Activities)

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SUMO1 Tbio Small ubiquitin-related modifier 1 (633 Activities)

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TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)

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UHRF1 Tbio E3 ubiquitin-protein ligase UHRF1 (160 Activities)

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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)

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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

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리뷰

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DMSO(mM) 최대 용해도	10
분자량	369.400 g/mol
XLogP3	4.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	369.159 Da
Monoisotopic Mass	369.159 Da
Topological Polar Surface Area	83.600 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	595.000
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

WYE-176087 - 10mM in DMSO , CAS No.302937-15-1

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