Details of the Drug

General Information of Drug (ID: DMUR0TF)

Drug Name

Tu-514

Synonyms

TU-514; 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL; TUX; 1xxe; 2go4; AC1L9MVN; CHEMBL1236446; DB01991; 1,5-anhydro-2-deoxy-2-[2-(hydroxyamino)-2-oxoethyl]-3-O-tetradecanoyl-D-glucitol; [(2R,3S,4R,5S)-3-hydroxy-5-[2-(hydroxyamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-4-yl] tetradecanoate

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

431.6

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H41NO7
IUPAC Name: [(2R,3S,4R,5S)-3-hydroxy-5-[2-(hydroxyamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-4-yl] tetradecanoate
Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO
InChI: InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1
InChIKey: INAPDIIIYSWKOC-XHIHJMKYSA-N

Cross-matching ID

PubChem CID: 449223
DrugBank ID: DB01991
TTD ID: D0J8BO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pseudomonas UDP-3-O-acyl-GlcNAc deacetylase (Pseudo lpxC)	TT0OFWN	LPXC_PSEAE	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.