GNE-900 - Moligand™, ≥98% , CAS No.1200126-26-6

CAS: 1200126-26-6 Cat. No.: G648750 Formule: C₂₃H₂₁N₅ Poids moléculaire: 367.45 PubChem CID: 44545757

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Vue d’ensemble

GNE-900 is a an ATP-competitive and selective ChK1 inhibitor with IC50s of 0.0011, 1.5 μM for ChKl, ChK2, respectively. GNE-900 abrogates the G2-M checkpoint, enhances DNA damage, and induces Apoptosis. Gemcitabine (HY-17026) and GNE-900 administration shows anti-tumor activity

Specifications

Synonymes

3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

GNE-900 is a an ATP-competitive, selective ChK1 inhibitor with IC 50 s of 0.0011, 1.5 µM for ChKl, ChK2 , respectively. GNE-900 abrogates the G2-M checkpoint, enhances DNA damage, and induces Apoptosis . gemcitabine ( HY-17026 ) and GNE

Conditions de stockage de stockage

Protected from light,Store at -20°C,Desiccated

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(NC5=C4C=C(N=C5)C#N)N=C3

IUPAC Name

12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

InChIKey

PPYHOOZGDDPLKM-UHFFFAOYSA-N

INCHI

1S/C23H21N5/c24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-6-4-16(5-7-17)15-28-8-2-1-3-9-28/h4-7,10-11,13-14H,1-3,8-9,15H2,(H,26,27)

Isomères SMILES

C1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(NC5=C4C=C(N=C5)C#N)N=C3

PubChem CID

44545757

Termes d'entrée MeSH

3-(4-(1-piperidinylmethyl)phenyl)-9H-pyrrolo(2,3-b-5,4-c')dipyridine-6-carbonitrile;GNE-900

Poids moléculaire

367.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylpyridines Pyrrolopyridines Phenylmethylamines Benzylamines Aralkylamines Pyrroles Heteroaromatic compounds Trialkylamines Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - 3-phenylpyridine - Pyrrolopyridine - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Nitrile - Carbonitrile - Amine - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Cibles associées (humaines)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

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

CHEK1 Tchem Serine/threonine-protein kinase Chk1 (1 Activities)

Discover Target: CHEK1

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)

Discover Target: CHEK1

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

HT-29 (80576 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive
• Poids moléculaire: 367.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 367.18 Da
• Monoisotopic Mass: 367.18 Da
• Topological Polar Surface Area: 68.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 571.000
• 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