KO-947 - Moligand™, ≥99% , CAS No.1695533-89-1

CAS: 1695533-89-1 Cat. No.: K414064 Molecular Weight: 355.39

GRADE & PURITY Moligand™, ≥99%

Synonyms

7H-Pyrazolo[4,3-g]quinazolin-7-one,1,5,6,8-tetrahydro-6-(phenylmethyl)-3-(4-pyridinyl)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

KO-947 KO-947 is a potent and selective inhibitor of ERK1/2 kinases . KO-947 blocks ERK signaling and proliferation of tumor cells exhibiting dysregulation of MAPK pathway signaling at low nanomolar concentrations.

Targets

ERK

Specifications

Synonyms

7H-Pyrazolo[4, 3-g]quinazolin-7-one, 1, 5, 6, 8-tetrahydro-6-(phenylmethyl)-3-(4-pyridinyl)-

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

KO-947 is a potent and selective inhibitor of ERK1/2 kinases. KO-947 blocks ERK signaling and proliferation of tumor cells exhibiting dysregulation of MAPK pathway signaling at low nanomolar concentrations.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Product Properties

• ALogP: 2.4

Names and Identifiers

• Canonical Smiles: C1C2=CC3=C(C=C2NC(=O)N1CC4=CC=CC=C4)NN=C3C5=CC=NC=C5
• IUPAC Name: 6-benzyl-3-pyridin-4-yl-5,8-dihydro-1H-pyrazolo[4,3-g]quinazolin-7-one
• InChIKey: ODIUJYZERXVGEI-UHFFFAOYSA-N
• INCHI: 1S/C21H17N5O/c27-21-23-18-11-19-17(20(25-24-19)15-6-8-22-9-7-15)10-16(18)13-26(21)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,23,27)(H,24,25)
• Isomeric SMILES: C1C2=CC3=C(C=C2NC(=O)N1CC4=CC=CC=C4)NN=C3C5=CC=NC=C5
• Molecular Weight: 355.39
• Reaxy-Rn: 28042008
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28042008&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Indazoles Pyrimidones Pyridines and derivatives Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Indazole - Benzopyrazole - Pyrimidone - Benzenoid - Pyrimidine - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Azole - Urea - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 71 mg/mL (199.78 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 355.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 355.143 Da
• Monoisotopic Mass: 355.143 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 531.000
• 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