XAV-939 - ≥98% , CAS No.284028-89-3

CAS: 284028-89-3 Cat. No.: X125899 Formula: C₁₄H₁₁F₃N₂OS Peso molecolare: 312.31 Numero EC: 687-302-1 PubChem CID: 135418940

GRADE & PURITY ≥98%

Synonyms

2-(4-(Trifluoromethyl)phenyl)-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one | EN300-6732792 | BCPP000009 | SW218311-2 | SB19432 | 2-[4-(Trifluoromethyl)phenyl]-7,8-Dihydro-5h-Thiopyrano[4,3-D]pyrimidin-4-Ol | AC-28393 | BCP02128 | CHEBI:62878 | H

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

XAV-939 selectively inhibits Wnt/β-catenin-mediated transcription through tankyrase1/2 inhibition with IC50 of 11 nM/4 nM, regulates axin levels and does not affect CRE, NF-κB or TGF-β.
A potent inhibitor of beta-catenin, TNKS1, and TNKS2.

Specifications

Sinonimi

2-(4-(Trifluoromethyl)phenyl)-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one | EN300-6732792 | BCPP000009 | SW218311-2 | SB19432 | 2-[4-(Trifluoromethyl)phenyl]-7,8-Dihydro-5h-Thiopyrano[4,3-D]pyrimidin-4-Ol | AC-28393 | BCP02128 | CHEBI:62878 | H

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

XAV939 is a potent, small molecule inhibitor of tankyrase 1 (TNKS) (IC50 = 11 nM) and tankyrase 2 (IC50 = 4 nM). By inhibiting TNKS activity, XAV939 increases the protein levels of the axin-GSK3β complex and promotes the degradation of β-catenin in SW480

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

528757942

Sorrisi canonici

C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F

IUPAC Name

2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

InChIKey

KLGQSVMIPOVQAX-UHFFFAOYSA-N

INCHI

1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)

Isomeri SMILES

C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F

WGK Germania

3

PubChem CID

135418940

Peso molecolare

312.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyranopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyranopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranopyridines
• Alternative Parents: Trifluoromethylbenzenes Pyrimidones Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranopyridine - Trifluoromethylbenzene - Pyrimidone - Monocyclic benzene moiety - Pyridine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Dialkylthioether - Thioether - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring.
• External Descriptors: (trifluoromethyl)benzenes - thiopyranopyrimidine

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

Obiettivi associati (umani)

TNKS Tchem Tankyrase-1 (20 Activities)

Discover Target: TNKS

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

PARP3 Tclin Poly [ADP-ribose] polymerase 3 (2 Activities)

Discover Target: PARP3

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

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (8 Activities)

Discover Target: PARP1

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (9 Activities)

Discover Target: PARP2

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

AXIN2 Tchem Axin-2 (1 Activities)

Discover Target: AXIN2

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

WNT3A Tchem Protein Wnt-3a (1 Activities)

Discover Target: WNT3A

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

TNKS2 Tchem Tankyrase-2 (21 Activities)

Discover Target: TNKS2

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

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

Discover Target: IMPDH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

COLO 320DM (191 Activities)

Explore this target

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

SW480 (6023 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)

Discover Target: PARP2

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

PARP3 Tclin Poly [ADP-ribose] polymerase 3 (206 Activities)

Discover Target: PARP3

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

TNKS Tchem Tankyrase-1 (1241 Activities)

Discover Target: TNKS

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

Liver microsomes (16955 Activities)

Explore this target

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

PARP4 Tchem Poly [ADP-ribose] polymerase 4 (71 Activities)

Discover Target: PARP4

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

TNKS2 Tchem Tankyrase-2 (1531 Activities)

Discover Target: TNKS2

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

AXIN1 Tbio Axin-1 (7 Activities)

Discover Target: AXIN1

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

PARP14 Tchem Poly [ADP-ribose] polymerase 14 (380 Activities)

Discover Target: PARP14

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

PARP15 Tchem Poly [ADP-ribose] polymerase 15 (178 Activities)

Discover Target: PARP15

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

PARP6 Tchem Poly [ADP-ribose] polymerase 6 (23 Activities)

Discover Target: PARP6

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

PARP11 Tbio Poly [ADP-ribose] polymerase 11 (83 Activities)

Discover Target: PARP11

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

PARP10 Tchem Poly [ADP-ribose] polymerase 10 (418 Activities)

Discover Target: PARP10

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

TNKS2 Tchem Tankyrase 1/2 (384 Activities)

Discover Target: TNKS2

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

HEK-293T (167025 Activities)

Explore this target

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

PARP16 Tchem Mono [ADP-ribose] polymerase PARP16 (46 Activities)

Discover Target: PARP16

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

Obiettivi associati (non umani)

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

Wnt3a Protein Wnt-3a (429 Activities)

Discover Target: Wnt3a

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

Axin2 Axin-2 (1 Activities)

Discover Target: Axin2

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

Tnks Tankyrase (8 Activities)

Discover Target: Tnks

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in 1:5 EtOH:PBS (pH 7.2) (~0.15 mg/ml), DMSO (~2 mg/ml), DMF (~5 mg/ml), water (<1 mg/ml) at 25 °C, and ethanol (<1 mg/ml) at 25 °C.
• Sensibilità: Heat Sensitive
• Peso molecolare: 312.310 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 312.054 Da
• Monoisotopic Mass: 312.054 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 505.000
• 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