Details of the Drug

General Information of Drug (ID: DMYR8SG)

Drug Name

Tubacin

Synonyms

Tubacin; 537049-40-4; AC1O7Y2P; CHEMBL356769; 1350555-93-9; N1-(4-((2R,4R,6S)-4-(((4,5-Diphenyloxazol-2-yl)thio)methyl)-6-(4-(hydroxymethyl)phenyl)-1,3-dioxan-2-yl)phenyl)-N8-hydroxyoctanediamide; Tubacin (BML-GR362); Octanediamide, N1-(4-((2R,4R,6S)-4-(((4,5-diphenyl-2-oxazolyl)thio)methyl)-6-(4-(hydroxymethyl)phenyl)-1,3-dioxan-2-yl)phenyl)-N8-hydroxy-, rel-; N-[4-[(2R,4R,6S)-4-[[(4,5-Diphenyl-2-oxazolyl)thio]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide; SCHEMBL4741166

Indication

Disease Entry	ICD 11	Status	REF
Multiple myeloma	2A83	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

721.9

Topological Polar Surface Area (xlogp)

6.3

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C41H43N3O7S
IUPAC Name: N-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
Canonical SMILES: C1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6
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
InChIKey: BHUZLJOUHMBZQY-YXQOSMAKSA-N

Cross-matching ID

PubChem CID: 6675804
ChEBI ID: CHEBI:94166
CAS Number: 537049-40-4
TTD ID: D04KQF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 6 (HDAC6)	TT5ZKDI	HDAC6_HUMAN	Inhibitor	[2], [3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

ICD Disease Classification

02 Neoplasm

Disease Class

ICD-11: 2C82 Prostate cancer

The Studied Tissue

Bone marrow

The Studied Disease

Multiple myeloma [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone deacetylase 6 (HDAC6)	DTT	HDAC6	6.91E-02	0.27	0.79

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7374).
2	Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
3	Anticancer activities of histone deacetylase inhibitors. Nat Rev Drug Discov. 2006 Sep;5(9):769-84.
4	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5	HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.