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FTI 276 TFA

CAT: 0931-T11331-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T11331-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217471-51-6
Target
Others, Transferase
Related Pathways
Others, Metabolism
Bioactivity
FTI 276 TFA is effective against plasmodium falciparum and humans.It is a protein-based nikyltransferase (PFT) inhibitor with an IC50s of 0.9 nM and 0.5 nM, respectively.
Smiles
OC(=O)C(F)(F)F.CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(O)=O
Molecular Formula
C23H28F3N3O5S2
Molecular Weight
547.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

FTI-276 trifluoroacetate salt
CAS Number1217471-51-6
PubChem CID395753
IUPAC Name(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC23H28F3N3O5S2
Molecular Weight547.6
Topological Polar Surface Area168
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity601
SMILES
CSCC[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C21H27N3O3S2.C2HF3O2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27);(H,6,7)/t15-,19+;/m1./s1
InChIKey
IAVHISGQCODLHL-WSCVZUBPSA-N
Chemical Structure
2D Structure
2D structure of FTI-276 trifluoroacetate salt
CAS: 1217471-51-6
CID: 395753
Formula: C23H28F3N3O5S2
MW: 547.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass547.14224784
Monoisotopic Mass547.14224784
Topological Polar Surface Area168 Ų
Heavy Atom Count36
Formal Charge0
Complexity601
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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