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FPPS ligand 3

CAT: 0804-HY-W100829-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W100829-01Size:100 mg
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Description
FPPS ligand 3 (compound 2) is a farnesyl pyrophosphate synthase (FPPS) ligand. FPPS ligand 3 binds to the hydrophobic base region of the FPPS pocket. FPPS ligand 3 can be used to design and synthesize FPPS inhibitors[1].
CAS Number
51527-19-6
UNSPSC
12352005
Hazard Statement
H302, H319
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.68
Smiles
O=C(CC1=C(C)C2=C(C=CC(Cl)=C2)S1)O
Molecular Formula
C11H9ClO2S
Molecular Weight
240.71
Precautions
H302, H319
References & Citations
[1]Wolfgang Jahnke, et al. Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery. Nat Chem Biol. 2010 Sep;6 (9) :660-6.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

Tianafac

Tianafac is a small molecule drug. The usage of the INN stem '-ac' in the name indicates that Tianafac is a anti-inflammatory agent, ibufenac derivative. Tianafac has a monoisotopic molecular weight of 240.0 Da.

CAS Number51527-19-6
PubChem CID68686
IUPAC Name2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
Molecular FormulaC11H9ClO2S
Molecular Weight240.71
XLogP3.9
Topological Polar Surface Area65.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity259
SMILES
CC1=C(SC2=C1C=C(C=C2)Cl)CC(=O)O
InChI
InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKey
QNJIHQOPIPJYLU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tianafac
CAS: 51527-19-6
CID: 68686
Formula: C11H9ClO2S
MW: 240.71
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.71
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass240.0011784
Monoisotopic Mass240.0011784
Topological Polar Surface Area65.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity259
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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