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BQU57

CAT: 0013-GTR19160465-04Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19160465-04Size:2 mg
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Description
BQU57 is a GTPase Ral inhibitor. The Ras-like GTPases RalA and RalB are important drivers of tumour growth and metastasis. Chemicals that block Ral function would be valuable as research tools and for cancer therapeutics. The binding of the RBC8 derivative BQU57 to RalB was confirmed by isothermal titration calorimetry, surface plasmon resonance and (1) H- (15) N transverse relaxation-optimized spectroscopy (TROSY) NMR spectroscopy. RBC8 and BQU57 show selectivity for Ral relative to the GTPases Ras and RhoA and inhibit tumour xenograft growth to a similar extent to the depletion of Ral using RNA interference. The utility of structure-based discovery for the development of therapeutics for Ral-dependent cancers.
CAS Number
1637739-82-2
Product Name Alternative
BQU57 | BQU 57 | BQU-57
Purity
>98% (HPLC)
Solubility
DMSO : ≥ 36 mg/mL; 107.69 mM
Smiles
Cc1nn (c2c1C (C (=C (O2) N) C#N) c1ccc (cc1) C (F) (F) F) C
Molecular Formula
C16H13F3N4O
Molecular Weight
334.3
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
6-amino-1,3-dimethyl-4- (4- (trifluoromethyl) phenyl) -1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Chemical Information

6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CAS Number1637739-82-2
PubChem CID77845606
IUPAC Name6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
Molecular FormulaC16H13F3N4O
Molecular Weight334.30
XLogP3.2
Topological Polar Surface Area76.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity574
SMILES
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C(F)(F)F)C
InChI
InChI=1S/C16H13F3N4O/c1-8-12-13(9-3-5-10(6-4-9)16(17,18)19)11(7-20)14(21)24-15(12)23(2)22-8/h3-6,13H,21H2,1-2H3
InChIKey
IJCMHHSFXFMZAI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CAS: 1637739-82-2
CID: 77845606
Formula: C16H13F3N4O
MW: 334.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.30
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass334.10414554
Monoisotopic Mass334.10414554
Topological Polar Surface Area76.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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