Details of the Drug

General Information of Drug (ID: DMAB9KG)

• Drug Name: Desclasinose Azithromycinarylalkyl Hydroxamate
• Synonyms: Desclasinose Azithromycinarylalkyl Hydroxamate; CHEMBL454025; SCHEMBL14329692; BDBM27176; Desclasinose Azithromycinarylalkyl Hydroxamate, 10

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 853.1
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C44H76N4O12
  IUPAC Name: N-[4-[[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-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)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)CC3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)O)(C)O)C)C)C)O)(C)O
  InChI: InChI=1S/C44H76N4O12/c1-11-34-44(8,56)39(53)30(6)47(9)24-26(2)23-43(7,55)40(28(4)37(51)29(5)41(54)59-34)60-42-38(52)33(22-27(3)58-42)48(10)25-31-18-20-32(21-19-31)45-35(49)16-14-12-13-15-17-36(50)46-57/h18-21,26-30,33-34,37-40,42,51-53,55-57H,11-17,22-25H2,1-10H3,(H,45,49)(H,46,50)/t26-,27-,28+,29-,30-,33+,34-,37+,38-,39-,40-,42+,43-,44-/m1/s1
  InChIKey: DJGOCARXUHEYRZ-AYWHDHSOSA-N
• Cross-matching ID:
  PubChem CID: 25151110
  TTD ID: D06THS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 1 (HDAC1)	TT6R7JZ	HDAC1_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 1 (HDAC1)	DTT	HDAC1	6.27E-01	0.11	0.33

References

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