Darovasertib - Moligand™, ≥99% , Inhibitor of protein kinase C alpha;Inhibitor of protein kinase C theta, CAS No.1874276-76-2, Inhibitor of protein kinase C alpha;Inhibitor of protein kinase C theta

CAS: 1874276-76-2 Cat. No.: D413600 Summenformel: C₂₂H₂₃F₃N₈O Molekulargewicht: 472.47 EG-Nummer: 975-583-6

GRADE & PURITY Moligand™, ≥99%

Synonyms

UNII-E0YF0M8O09 | EN300-26212118 | darovasertib | TOLTERODINE [WHO-DD] | 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide | AKOS040758778 | GTPL11186 | NSC800030 | NSC-800030 | US9452998,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

Darovasertib (LXS-196) Darovasertib (LXS-196, IDE-196) is a selective inhibitor of protein kinase C (PKC) .

Targets

PKC

Specifications

Synonyme

UNII-E0YF0M8O09 | EN300-26212118 | darovasertib | TOLTERODINE [WHO-DD] | 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide | AKOS040758778 | GTPL11186 | NSC800030 | NSC-800030 | US9452998,

Spezifikationen & Reinheit

Moligand™, ≥99%

Biochemische und physiologische Mechanismen

Darovasertib (LXS-196, IDE-196) is a selective inhibitor of protein kinase C (PKC).

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of protein kinase C alpha;Inhibitor of protein kinase C theta

Reinheit

≥99%

Produkteigenschaften

• ALogP: 1.6
• hba_count: 5
• HBD-Zahl: 3
• Rotationsfähige Bindung: 5

Namen und Kennungen

• Pubchem Sid: 504772893
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772893
• Kanonisches Lächeln: CC1(CCN(CC1)C2=C(N=CC=C2)NC(=O)C3=NC(=CN=C3N)C4=C(C=CC=N4)C(F)(F)F)N
• IUPAC Name: 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
• InChIKey: XXJXHXJWQSCNPX-UHFFFAOYSA-N
• INCHI: 1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)
• Isomere SMILES: CC1(CCN(CC1)C2=C(N=CC=C2)NC(=O)C3=NC(=CN=C3N)C4=C(C=CC=N4)C(F)(F)F)N
• Molekulargewicht: 472.47
• Reaxy-Rn: 29306963
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29306963&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrazines
        • Ebene5 Pyrazine carboxylic acids and derivatives
          • Ebene6 Pyrazinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazinecarboxamides
• Alternative Parents: Dialkylarylamines 2-heteroaryl carboxamides Aminopyridines and derivatives Aminopyrazines Aminopiperidines Imidolactams Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazinecarboxamide - 2-heteroaryl carboxamide - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Aminopyrazine - 4-aminopiperidine - Imidolactam - Pyridine - Piperidine - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrazinecarboxamides. These are compounds containing a pyrazine ring which bears a carboxamide.
• 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)

PRKCA Tchem Protein kinase C alpha type (2 Activities)

Discover Target: PRKCA

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

PRKCQ Tchem Protein kinase C theta type (2 Activities)

Discover Target: PRKCQ

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

PRKCA Tchem Protein kinase C alpha (5923 Activities)

Discover Target: PRKCA

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

PRKCQ Tchem Protein kinase C theta (3319 Activities)

Discover Target: PRKCQ

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

Zugehörige Ziele (nicht menschlich)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 60 mg/mL (126.99 mM); Ethanol: 20 mg/mL (42.33 mM); Water: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 22
• DMSO (mM) Maximale Löslichkeit: 46.5638029927826
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 472.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 472.195 Da
• Monoisotopic Mass: 472.195 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 702.000
• 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