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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

706.8

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Chemical phylogenetics of histone deacetylases. Nat Chem Biol. 2010 Mar;6(3):238-243.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.
4	Clinical pipeline report, company report or official report of NatureWise Biotech & Medicals.