Details of the Drug

General Information of Drug (ID: DMW0HXO)

Drug Name

Azithromycin-N-benzyltriazolylnonahydroxamic Acid

Synonyms

Azithromycin-N-benzyltriazolylnonahydroxamic Acid; CHEMBL509089; SCHEMBL14329756; BDBM27183; triazole-linked azithromycin-based compound, 16g

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1063.4

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C55H94N6O14
IUPAC Name: 9-[4-[4-[[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxynonanamide
Canonical SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CC4=CC=C(C=C4)C5=CN(N=N5)CCCCCCCCC(=O)NO)O)(C)O)C)C)C)O)(C)O
InChI: InChI=1S/C55H94N6O14/c1-14-43-55(10,68)48(64)37(6)59(11)30-33(2)28-53(8,67)50(35(4)47(36(5)51(66)73-43)74-45-29-54(9,70-13)49(65)38(7)72-45)75-52-46(63)42(27-34(3)71-52)60(12)31-39-22-24-40(25-23-39)41-32-61(58-56-41)26-20-18-16-15-17-19-21-44(62)57-69/h22-25,32-38,42-43,45-50,52,63-65,67-69H,14-21,26-31H2,1-13H3,(H,57,62)/t33-,34-,35+,36-,37-,38+,42+,43-,45+,46-,47+,48-,49+,50-,52+,53-,54-,55-/m1/s1
InChIKey: ZZONRCLYCNUZKQ-IEOJUODTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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 1 (HDAC1)	DTT	HDAC1	6.27E-01	0.11	0.33

Molecular Expression Atlas (MEA)

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References

1	Non-peptide macrocyclic histone deacetylase inhibitors. J Med Chem. 2009 Jan 22;52(2):456-68.