tubacin   Click here for help

GtoPdb Ligand ID: 7374

Synonyms: AC1O7Y2P
Compound class: Synthetic organic
Comment: Tubacin is a small-molecule inhibitor of HDAC6 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 18
Topological polar surface area 168.45
Molecular weight 721.28
XLogP 7.34
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C1OC(CSc2nc(c(o2)c2ccccc2)c2ccccc2)CC(O1)c1ccc(cc1)CO
Isomeric SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2nc(c(o2)c2ccccc2)c2ccccc2)C[C@H](O1)c1ccc(cc1)CO
InChI InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
InChI Key BHUZLJOUHMBZQY-YXQOSMAKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[(2R,4R,6S)-4-[[4,5-di(phenyl)-1,3-oxazol-2-yl]sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
Synonyms Click here for help
AC1O7Y2P
Database Links Click here for help
CAS Registry No. 537049-40-4 (source: SciFinder)
ChEMBL Ligand CHEMBL356769
GtoPdb PubChem SID 178103946
PubChem CID 6675804
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Tocris
Tubacin
Cat. No. 3402