SP-96 - ≥99% , CAS No.2682114-54-9

CAS: 2682114-54-9 Cat. No.: S414446 Summenformel: C₂₅H₂₀FN₇O Molekulargewicht: 453.47 PubChem CID: 154573766

QUALITÄT & REINHEIT ≥99%

Synonyms

1-(3-(7-(2-methyl-2H-imidazol-4-yl)quinazolin-4-ylamino)phenyl)-3-(3-fluorophenyl)urea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

SP-96 is a potent, selective and non-ATP-competitive inhibitor ofAurora Bwith IC50 of 0.316 nM. SP-96 can be used for the research of triple negative breast cancer (TNBC).

Targets

Aurora B (Cell-free assay) 0.316 nM

In vitro

SP-96 shows sub-nanomolar potency in Aurora B enzymatic assays (IC50 = 0.316 ± 0.031 nM). SP-96 shows >2000 fold selectivity against FLT3 and KIT which is important for normal hematopoiesis. Enzyme kinetics of SP-96 shows non-ATP competitive inhibition which makes it a first-in-class inhibitor. SP-96 shows selective growth inhibition in NCI60 screening, including inhibition of MDA-MD-468, a Triple Negative Breast Cancer cell line.

Cell Research(from reference)

Cell lines：MCF-7 cells 

Incubation Time：24 h 

Spezifikationen

Synonyme

1-(3-(7-(2-methyl-2H-imidazol-4-yl)quinazolin-4-ylamino)phenyl)-3-(3-fluorophenyl)urea

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

SP-96 is a potent, selective and non-ATP-competitive inhibitor of Aurora B with IC50 of 0.316 nM. SP-96 can be used for the research of triple negative breast cancer (TNBC).

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

504773644

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773644

Kanonisches Lächeln

CN1C=C(C=N1)C2=CC3=C(C=C2)C(=NC=N3)NC4=CC(=CC=C4)NC(=O)NC5=CC(=CC=C5)F

IUPAC Name

1-(3-fluorophenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea

InChIKey

CGDYRZUPKPBLND-UHFFFAOYSA-N

INCHI

1S/C25H20FN7O/c1-33-14-17(13-29-33)16-8-9-22-23(10-16)27-15-28-24(22)30-20-6-3-7-21(12-20)32-25(34)31-19-5-2-4-18(26)11-19/h2-15H,1H3,(H,27,28,30)(H2,31,32,34)

Isomere SMILES

CN1C=C(C=N1)C2=CC3=C(C=C2)C(=NC=N3)NC4=CC(=CC=C4)NC(=O)NC5=CC(=CC=C5)F

PubChem CID

154573766

Molekulargewicht

453.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Benzodiazines
        • Ebene5 Quinazolines
          • Ebene6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: N-phenylureas Fluorobenzenes Pyrimidines and pyrimidine derivatives Imidolactams Heteroaromatic compounds Azoles Organic carbonic acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - N-phenylurea - Halobenzene - Fluorobenzene - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Carbonic acid derivative - Azacycle - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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)

AURKA Tchem Aurora kinase A (1 Activities)

Discover Target: AURKA

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

AURKB Tchem Aurora kinase B (1 Activities)

Discover Target: AURKB

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

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

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

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

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

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

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

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

A498 (42825 Activities)

Explore this target

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

CCRF-CEM (65223 Activities)

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

COLO 205 (50209 Activities)

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

MDA-MB-468 (9477 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: 91 mg/mL (200.67 mM); Ethanol: 2 mg/mL (4.41 mM); Water: Insoluble
• Molekulargewicht: 453.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 453.171 Da
• Monoisotopic Mass: 453.171 Da
• Topological Polar Surface Area: 96.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 684.000
• 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