FX1   Click here for help

GtoPdb Ligand ID: 9672

Compound class: Synthetic organic
Comment: FX1 is a potent and selective BCL6 inhibitor rationally designed to target BCL6-driven diffuse large B cell lymphoma [1]. FX1 inhibits binding of BCL6 corepressor proteins and formation of functional repression complexes at its endogenous target genes (BCL6 target genes include CD69, CXCR4, and CDKN1A loci).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 144.1
Molecular weight 369.98
XLogP -0.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCN1C(=S)SC(=C2C(=O)NC3C2C=C(Cl)C=C3)C1=O
Isomeric SMILES OC(=O)CCN1C(=S)S/C(=C/2\C(=O)NC3C2C=C(Cl)C=C3)/C1=O
InChI InChI=1S/C14H11ClN2O4S2/c15-6-1-2-8-7(5-6)10(12(20)16-8)11-13(21)17(14(22)23-11)4-3-9(18)19/h1-2,5,7-8H,3-4H2,(H,16,20)(H,18,19)/b11-10-
InChI Key NLLDCQPHRJHMSX-KHPPLWFESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{5-[(3Z)-5-chloro-2-oxo-2,3,3a,7a-tetrahydro-1H-indol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl}propanoic acid
Database Links Click here for help
GtoPdb PubChem SID 348353631
PubChem CID 131801157
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