Cot inhibitor-2 - ≥99% , CAS No.915363-56-3

CAS: 915363-56-3 Cat. No.: C650545 Molecular Weight: 539.43 PubChem CID: 44143370

GRADE & PURITY ≥99%

Synonyms

BDBM29923 | 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]methylamino]quinoline-3-carbonitrile | NCGC00273985-04 | FT-0759876 | BRD-K49468759-001-01-8 | NCGC00273985-03 | HMS3295K05 | NCGC00273985-02 | AKOS027326464 | sub

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Cot inhibitor-2 is a potent, selective and orally active cot (Tpl2/MAP3K8) inhibitor with an IC 50 of 1.6 nM. Cot inhibitor-2 inhibts TNF-α production in LPS-stimulated human whole blood with an IC 50 of 0.3 μM

In Vivo

Cot inhibitor-2 (compound 34) is orally administered in rats with 100 mg/kg dosing and showed a C max of 517 ng/mL (0.89 μM) and AUC of 4841 ng?h/mL. Cot inhibitor-2 is tested in the LPS-induced TNF-α production model in female Sprague-Dawley rats. With a 25 mg/kg po dose, Cot inhibitor-2 inhibits LPS-induced TNF-α production by 83% . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:COT/Tpl2

Specifications

Synonyms

BDBM29923 | 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]methylamino]quinoline-3-carbonitrile | NCGC00273985-04 | FT-0759876 | BRD-K49468759-001-01-8 | NCGC00273985-03 | HMS3295K05 | NCGC00273985-02 | AKOS027326464 | sub

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Cot inhibitor-2 is a potent, selective and orally active cot (Tpl2/MAP3K8) inhibitor with an IC 50 of 1.6 nM. Cot inhibitor-2 inhibts TNF-α production in LPS-stimulated human whole blood with an IC 50 of 0.3 μM.

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCN1CCC(CC1)N2C=C(N=N2)CNC3=CC4=C(C(=CN=C4C(=C3)Cl)C#N)NC5=CC(=C(C=C5)F)Cl
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]methylamino]quinoline-3-carbonitrile
• InChIKey: PHNZIIMWDVXPGG-UHFFFAOYSA-N
• INCHI: 1S/C26H25Cl2FN8/c1-2-36-7-5-20(6-8-36)37-15-19(34-35-37)14-31-18-9-21-25(33-17-3-4-24(29)22(27)10-17)16(12-30)13-32-26(21)23(28)11-18/h3-4,9-11,13,15,20,31H,2,5-8,14H2,1H3,(H,32,33)
• Isomeric SMILES: CCN1CCC(CC1)N2C=C(N=N2)CNC3=CC4=C(C(=CN=C4C(=C3)Cl)C#N)NC5=CC(=C(C=C5)F)Cl
• Alternate CAS: 915363-56-3
• PubChem CID: 44143370
• Molecular Weight: 539.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Chloroquinolines Aniline and substituted anilines Aminopyridines and derivatives Secondary alkylarylamines Aralkylamines Chlorobenzenes Fluorobenzenes Piperidines Aryl chlorides Aryl fluorides Triazoles Heteroaromatic compounds Trialkylamines Nitriles Azacyclic compounds Organochlorides Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - 4-aminoquinoline - Haloquinoline - Aniline or substituted anilines - Aminopyridine - Chlorobenzene - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Piperidine - Aryl fluoride - Pyridine - Heteroaromatic compound - 1,2,3-triazole - Azole - Tertiary amine - Tertiary aliphatic amine - Nitrile - Carbonitrile - Azacycle - Secondary amine - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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)

MAP3K8 Tchem Mitogen-activated protein kinase kinase kinase 8 (1 Activities)

Discover Target: MAP3K8

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (4814 Activities)

Discover Target: MAPKAPK2

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

HepG2 (196354 Activities)

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

MAP3K8 Tchem Mitogen-activated protein kinase kinase kinase 8 (459 Activities)

Discover Target: MAP3K8

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

Rattus norvegicus (775804 Activities)

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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

Blood (6 Activities)

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

SARS-CoV-2 (38078 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 40 mg/mL (74.15 mM; Need ultrasonic)
• Molecular Weight: 539.400 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 538.156 Da
• Monoisotopic Mass: 538.156 Da
• Topological Polar Surface Area: 94.700 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 792.000
• 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