SR 7826 - Moligand™, ≥98%(HPLC) , Inhibitor of LIM domain kinase 1, CAS No.1219728-20-7, Inhibitor of LIM domain kinase 1

CAS: 1219728-20-7 Cat. No.: S286759 Summenformel: C₂₂H₂₁N₅O₂ Molekulargewicht: 387.43 PubChem CID: 45381385

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

N-(2-Hydroxyethyl)-N'-[4,5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-yl)phenyl]-N-phenylurea | SR7826 | SR-7826

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

N-(2-Hydroxyethyl)-N'-[4,5-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-yl)phenyl]-N-phenylurea | SR7826 | SR-7826

Spezifikationen & Reinheit

Moligand™, ≥98%(HPLC)

Biochemische und physiologische Mechanismen

Potent and selective LIMK inhibitor (IC50values are 43, 5536 and 6565 nM for LIMK1, ROCKI and ROCKII, respectively). Inhibits cofilin phosphorylation in A7r5 cells and suppresses migration and invasion of PC-3 cellsin vitro. Orally bioavailable.

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 LIM domain kinase 1

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Pubchem Sid: 528767176
• Kanonisches Lächeln: CC1=CNC2=NC=NC(=C12)C3=CC=C(C=C3)NC(=O)N(CCO)C4=CC=CC=C4
• IUPAC Name: 1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea
• InChIKey: WQAGVQVBDHOHRD-UHFFFAOYSA-N
• INCHI: 1S/C22H21N5O2/c1-15-13-23-21-19(15)20(24-14-25-21)16-7-9-17(10-8-16)26-22(29)27(11-12-28)18-5-3-2-4-6-18/h2-10,13-14,28H,11-12H2,1H3,(H,26,29)(H,23,24,25)
• Isomere SMILES: CC1=CNC2=NC=NC(=C12)C3=CC=C(C=C3)NC(=O)N(CCO)C4=CC=CC=C4
• PubChem CID: 45381385
• Molekulargewicht: 387.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: N-phenylureas Pyrrolo[2,3-d]pyrimidines Substituted pyrroles Heteroaromatic compounds Ureas Tertiary amines Azacyclic compounds Alkanolamines Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - N-phenylurea - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Urea - Tertiary amine - Alkanolamine - Azacycle - Hydrocarbon derivative - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Amine - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

LIMK1 Tchem LIM domain kinase 1 (1 Activities)

Discover Target: LIMK1

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)

Discover Target: MAPK10

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

STK16 Tchem Serine/threonine-protein kinase 16 (910 Activities)

Discover Target: STK16

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

LIMK1 Tchem LIM domain kinase 1 (2329 Activities)

Discover Target: LIMK1

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

PC-3 (62116 Activities)

Explore this target

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

RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)

Discover Target: RET

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

LIMK2 Tchem LIM domain kinase 2 (949 Activities)

Discover Target: LIMK2

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

Zugehörige Ziele (nicht menschlich)

Rattus norvegicus (775804 Activities)

Explore this target

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

Liver microsome (341 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: Solvent:DMSO, Max Conc. mg/mL: 38.74, Max Conc. mM: 100
• Molekulargewicht: 387.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 387.17 Da
• Monoisotopic Mass: 387.17 Da
• Topological Polar Surface Area: 94.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 533.000
• 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