WAY-231547 - 10mM in DMSO , CAS No.328540-92-7

CAS: 328540-92-7 Cat. No.: W423351 Summenformel: C₁₇H₁₇BrN₄O Molekulargewicht: 373.25 PubChem CID: 2870196

QUALITÄT & REINHEIT 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

trypanothione reductase inhibitors; Trypanosoma brucei Trypanothione Reductase Inhibitors.

Spezifikationen

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

ALogP

1.892

HBD-Zahl

2

Rotationsfähige Bindung

3

Namen und Kennungen

Kanonisches Lächeln

CC1=NC2=C(C=C(C=C2)Br)C(N1CC(=O)NN)C3=CC=CC=C3

IUPAC Name

2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetohydrazide

InChIKey

DDSZTCDLYPIRAN-UHFFFAOYSA-N

INCHI

1S/C17H17BrN4O/c1-11-20-15-8-7-13(18)9-14(15)17(12-5-3-2-4-6-12)22(11)10-16(23)21-19/h2-9,17H,10,19H2,1H3,(H,21,23)

Isomere SMILES

CC1=NC2=C(C=C(C=C2)Br)C(N1CC(=O)NN)C3=CC=CC=C3

PubChem CID

2870196

Molekulargewicht

373.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Alpha amino acids and derivatives Imidolactams Benzene and substituted derivatives Aryl bromides Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Carboxamidines Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinazoline - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Carboxylic acid hydrazide - Amidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid amidine - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

Zugehörige Ziele (menschlich)

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

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Zugehörige Ziele (nicht menschlich)

TPR Trypanothione reductase (189 Activities)

Discover Target: TPR

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 373.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 372.059 Da
• Monoisotopic Mass: 372.059 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 464.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1