Details of the Drug

General Information of Drug (ID: DMR6GJK)

• Drug Name: Butirosin B
• Synonyms: Ambuyrosin A; AC1Q5OCU; AC1L1DSB; SCHEMBL19944113; C21H41N5O12; D-Streptamine, O-2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1-4)-O-(beta-D-xylofuranosyl-(1-5))-N(sup 1)-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-; Butirosin A from Bacillus vitellinus; LS-16557; 4-amino-n-{5-amino-4-[(2,6-diamino-2,6-dideoxyhexopyranosyl)oxy]-2-hydroxy-3-(pentofuranosyloxy)cyclohexyl}-2-hydroxybutanamide; LS-147025

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); 555.6
  Logarithm of the Partition Coefficient (xlogp); -7.3
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C21H41N5O12
  IUPAC Name: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
  Canonical SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N
  InChI: InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1
  InChIKey: XEQLFNPSYWZPOW-HBYCGHPUSA-N
• Cross-matching ID:
  PubChem CID: 12302172
  ChEBI ID: CHEBI:65110
  CAS Number: 34291-03-7
  TTD ID: D0KE3S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial 16S ribosomal RNA (Bact 16S rRNA)	TT38DW5	NOUNIPROTAC	Inhibitor	[1]

References

• [1] RNA as a target for small molecules. Curr Opin Chem Biol. 2000 Dec;4(6):678-86.