Details of the Drug

General Information of Drug (ID: DM0QJSO)

• Drug Name: NILTUBACIN
• Synonyms: NILTUBACIN; Probes1_000174; Probes2_000141; AC1O7Y2N; CHEMBL1213539; SCHEMBL14476139; DIOX-H_003550; 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 706.8
  Logarithm of the Partition Coefficient (xlogp); 7.1
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C41H42N2O7S
  IUPAC Name: 8-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
  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)O)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6
  InChI: InChI=1S/C41H42N2O7S/c44-26-28-17-19-29(20-18-28)35-25-34(27-51-41-43-38(30-11-5-3-6-12-30)39(50-41)31-13-7-4-8-14-31)48-40(49-35)32-21-23-33(24-22-32)42-36(45)15-9-1-2-10-16-37(46)47/h3-8,11-14,17-24,34-35,40,44H,1-2,9-10,15-16,25-27H2,(H,42,45)(H,46,47)/t34-,35+,40+/m1/s1
  InChIKey: WLLKRNCIQXOQHG-YXQOSMAKSA-N
• Cross-matching ID:
  PubChem CID: 6675803
  TTD ID: D0L7HP

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	[1]
Histone deacetylase 8 (HDAC8)	TTT6LFV	HDAC8_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

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

References

• [1] Chemical phylogenetics of histone deacetylases. Nat Chem Biol. 2010 Mar;6(3):238-243.