Details of the Drug

General Information of Drug (ID: DM8ZQG3)

Drug Name

Azithromycinarylalkylhydroxamic Acid

Synonyms

Azithromycinarylalkylhydroxamic Acid; CHEMBL510806; SCHEMBL14329660; BDBM27175; Azithromycinarylalkylhydroxamic Acid, 8

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)

1011.3

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C52H90N4O15
IUPAC Name: N-[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]-N'-hydroxyoctanediamide
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)NC(=O)CCCCCCC(=O)NO)O)(C)O)C)C)C)O)(C)O
InChI: InChI=1S/C52H90N4O15/c1-14-39-52(10,64)45(60)34(6)55(11)28-30(2)26-50(8,63)47(32(4)44(33(5)48(62)69-39)70-42-27-51(9,66-13)46(61)35(7)68-42)71-49-43(59)38(25-31(3)67-49)56(12)29-36-21-23-37(24-22-36)53-40(57)19-17-15-16-18-20-41(58)54-65/h21-24,30-35,38-39,42-47,49,59-61,63-65H,14-20,25-29H2,1-13H3,(H,53,57)(H,54,58)/t30-,31-,32+,33-,34-,35+,38+,39-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1
InChIKey: FRRIWMVHMJBTRB-CSAKRERUSA-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.