ETP-46464 - Moligand™, ≥98% , CAS No.1345675-02-6

CAS: 1345675-02-6 Cat. No.: E125288 Molecular Weight: 470.52

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-Methyl-2-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)phenyl]propanenitrile | 4-[4-(1-Isocyano-1-methyl-ethyl)-phenyl]-6-quinolin-3-yl-1,4-dihydro-2-oxa-4,9-diaza-phenanthren-3-one | ATRi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Methyl-2-[4-(2-oxo-9-quinolin-3-yl-4H-[1, 3]oxazino[5, 4-c]quinolin-1-yl)phenyl]propanenitrile | 4-[4-(1-Isocyano-1-methyl-ethyl)-phenyl]-6-quinolin-3-yl-1, 4-dihydro-2-oxa-4, 9-diaza-phenanthren-3-one | ATRi

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ETP-46464 is a potent and selective inhibitor of the DNA damage response kinase Ataxia telangiectasia-mutated (ATM) - and Rad3-related (ATR) with an IC50 of 25 nM. ETP-46464 shows moderate activity against PI3K and is a potent inhibitor of mTor, but is se

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™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3COC2=O)C5=CC6=CC=CC=C6N=C5
• IUPAC Name: 2-methyl-2-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)phenyl]propanenitrile
• InChIKey: DPLMXAYKJZOTKO-UHFFFAOYSA-N
• INCHI: 1S/C30H22N4O2/c1-30(2,18-31)23-8-10-24(11-9-23)34-28-22(17-36-29(34)35)16-33-27-12-7-19(14-25(27)28)21-13-20-5-3-4-6-26(20)32-15-21/h3-16H,17H2,1-2H3
• Isomeric SMILES: CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3COC2=O)C5=CC6=CC=CC=C6N=C5
• Molecular Weight: 470.52
• Reaxy-Rn: 28048275
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28048275&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpropanes Pyridines and derivatives Heteroaromatic compounds Carbamate esters Oxacyclic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carbamic acid ester - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Cyanide - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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(Human)

ATR Tchem Serine/threonine-protein kinase ATR (1 Activities)

Discover Target: ATR

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

MTOR Tclin Serine/threonine-protein kinase mTOR (1 Activities)

Discover Target: MTOR

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

PRKDC Tchem DNA-dependent protein kinase (1929 Activities)

Discover Target: PRKDC

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

ATM Tchem Serine-protein kinase ATM (4198 Activities)

Discover Target: ATM

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

ATR Tchem Serine-protein kinase ATR (986 Activities)

Discover Target: ATR

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

HepG2 (196354 Activities)

Explore this target

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 6 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Molecular Weight: 470.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 470.174 Da
• Monoisotopic Mass: 470.174 Da
• Topological Polar Surface Area: 79.100 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 858.000
• 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