FTI 276   Click here for help

GtoPdb Ligand ID: 6531

Synonyms: FTI-276 | FTI276
Compound class: Synthetic organic
Comment: This is the parent molecule of the ester prodrug FTI-277, which is the trifluoroacetate salt (PubChem CID 395753). The ester is designed to overcome the potential for thiol-based toxicity. FTI-276 is a peptidomimetic developed as a farnesyltransferase inhibitor (FTI) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 168.55
Molecular weight 433.15
XLogP 1.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CSCCC(C(=O)O)NC(=O)c1ccc(cc1c1ccccc1)NCC(CS)N
Isomeric SMILES CSCC[C@@H](C(=O)O)NC(=O)c1ccc(cc1c1ccccc1)NC[C@H](CS)N
InChI InChI=1S/C21H27N3O3S2/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/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1
InChI Key ZIXDDEATQSBHHL-BEFAXECRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
Synonyms Click here for help
FTI-276 | FTI276
Database Links Click here for help
CAS Registry No. 170006-72-1 (source: Scifinder)
ChEMBL Ligand CHEMBL54044
GtoPdb PubChem SID 178103145
PubChem CID 395754
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