Details of the Drug

General Information of Drug (ID: DMDQ2VN)

Drug Name

Azithromycin-N-benzyltriazolyldecahydroxamic Acid

Synonyms

Azithromycin-N-benzyltriazolyldecahydroxamic Acid; CHEMBL496761; SCHEMBL14328159; BDBM27184; triazole-linked azithromycin-based compound, 16h

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)

1077.4

Logarithm of the Partition Coefficient (xlogp)

6.9

Rotatable Bond Count (rotbonds)

20

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C56H96N6O14
IUPAC Name: 10-[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-hydroxydecanamide
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)CCCCCCCCCC(=O)NO)O)(C)O)C)C)C)O)(C)O
InChI: InChI=1S/C56H96N6O14/c1-14-44-56(10,69)49(65)38(6)60(11)31-34(2)29-54(8,68)51(36(4)48(37(5)52(67)74-44)75-46-30-55(9,71-13)50(66)39(7)73-46)76-53-47(64)43(28-35(3)72-53)61(12)32-40-23-25-41(26-24-40)42-33-62(59-57-42)27-21-19-17-15-16-18-20-22-45(63)58-70/h23-26,33-39,43-44,46-51,53,64-66,68-70H,14-22,27-32H2,1-13H3,(H,58,63)/t34-,35-,36+,37-,38-,39+,43+,44-,46+,47-,48+,49-,50+,51-,53+,54-,55-,56-/m1/s1
InChIKey: PVDBHHHRLSRBII-GJUNKSMQSA-N